Cr4P9O32

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-504406 · Space group: P-42_1c (#114)

Materials Project API

Basic Information

Formula

Cr4P9O32

MP-ID

mp-504406

Elements

Sites

Density

2.7130

g/cm³

Volume

1,222.58

Å³

Cell a

13.9435

Cell b

13.9435

Cell c

6.2883

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-42_1c

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Tetragonal P

Stability

Packing Fraction

0.6800

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.97	9.8595	23.0	(1,1,0)
12.70	6.9718	53.7	(2,0,0)
14.20	6.2357	27.4	(2,1,0)
15.46	5.7323	100.0	(1,0,1)
17.99	4.9298	22.7	(2,2,0)
19.01	4.6695	25.2	(2,0,1)
20.05	4.4278	32.2	(2,1,1)
23.00	3.8672	95.3	(3,2,0)
24.66	3.6102	35.9	(3,1,1)
26.35	3.3818	5.2	(4,1,0)
27.07	3.2942	10.2	(3,2,1)
27.13	3.2865	26.4	(3,3,0)
28.63	3.1179	45.2	(4,2,0)
29.29	3.0488	1.5	(4,0,1)
29.83	2.9955	68.9	(1,1,2)
30.00	2.9784	1.6	(4,1,1)
31.21	2.8662	2.1	(2,0,2)
31.88	2.8075	17.5	(2,1,2)
32.04	2.7934	17.1	(4,2,1)
32.10	2.7887	6.4	(4,3,0)
34.64	2.5892	2.1	(5,2,0)
35.05	2.5600	10.3	(3,1,2)
35.20	2.5493	8.2	(5,0,1)
35.81	2.5077	11.8	(5,1,1)

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Energy Properties

Formation Energy/atom

-2.30250

eV/atom

Energy/atom

-7.76219

eV/atom

Energy above Hull

0.1087

eV/atom

Uncorrected Energy

-7.0960

eV/atom

Volume/atom

13.58

Å³

c/a Ratio

0.4510

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9849

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.711

Element Family

Metalloid-Nonmetal

Solute Fraction

0.289

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7795

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4805

J/mol·K

Ω Parameter

7.8083

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.619%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6538

smaller = more stable mixing

VEC

4.378

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.246

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7095

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.590

Family

Interstitial Alloy

Matrix Element

O · 0.711

Related Tasks

Related computation task IDs (1)

aaacydik

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-504406

Reference Citation

The crystal structure and related material properties of Cr4P9O32 were obtained from the Materials Project database (MP-ID: mp-504406, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Cr4P9O32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.94349800
_cell_length_b   13.94349800
_cell_length_c   6.28832300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4P9O32
_chemical_formula_sum   'Cr8 P18 O64'
_cell_volume   1222.58290419
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cr  Cr0  1  0.11730800  0.19521100  0.12166000  1.0
  Cr  Cr1  1  0.19521100  0.88269200  0.87834000  1.0
  Cr  Cr2  1  0.61730800  0.30478900  0.37834000  1.0
  Cr  Cr3  1  0.69521100  0.61730800  0.62166000  1.0
  Cr  Cr4  1  0.30478900  0.38269200  0.62166000  1.0
  Cr  Cr5  1  0.38269200  0.69521100  0.37834000  1.0
  Cr  Cr6  1  0.88269200  0.80478900  0.12166000  1.0
  Cr  Cr7  1  0.80478900  0.11730800  0.87834000  1.0
  P  P8  1  0.10814300  0.24943900  0.63241500  1.0
  P  P9  1  0.56062600  0.80021600  0.61373500  1.0
  P  P10  1  0.80021600  0.43937400  0.38626500  1.0
  P  P11  1  0.75056100  0.10814300  0.36758500  1.0
  P  P12  1  0.43937400  0.19978400  0.61373500  1.0
  P  P13  1  0.30021600  0.06062600  0.11373500  1.0
  P  P14  1  0.19978400  0.56062600  0.38626500  1.0
  P  P15  1  0.25056100  0.39185700  0.13241500  1.0
  P  P16  1  0.69978400  0.93937400  0.11373500  1.0
  P  P17  1  0.60814300  0.25056100  0.86758500  1.0
  P  P18  1  0.24943900  0.89185700  0.36758500  1.0
  P  P19  1  0.00000000  0.00000000  0.00000000  1.0
  P  P20  1  0.39185700  0.74943900  0.86758500  1.0
  P  P21  1  0.89185700  0.75056100  0.63241500  1.0
  P  P22  1  0.93937400  0.30021600  0.88626500  1.0
  P  P23  1  0.50000000  0.50000000  0.50000000  1.0
  P  P24  1  0.06062600  0.69978400  0.88626500  1.0
  P  P25  1  0.74943900  0.60814300  0.13241500  1.0
  O  O26  1  0.63390700  0.31793100  0.68150700  1.0
  O  O27  1  0.68206900  0.63390700  0.31849300  1.0
  O  O28  1  0.21909300  0.50098000  0.17000100  1.0
  O  O29  1  0.75008000  0.34270300  0.35448400  1.0
  O  O30  1  0.25007800  0.00618000  0.93018700  1.0
  O  O31  1  0.92965600  0.40679500  0.92197400  1.0
  O  O32  1  0.49382000  0.24992200  0.43018700  1.0
  O  O33  1  0.56525400  0.56430900  0.63977200  1.0
  O  O34  1  0.93474600  0.06430900  0.86022800  1.0
  O  O35  1  0.43569100  0.56525400  0.36022800  1.0
  O  O36  1  0.99382000  0.25007800  0.06981300  1.0
  O  O37  1  0.33037400  0.83934000  0.87722800  1.0
  O  O38  1  0.57034400  0.90679500  0.57802600  1.0
  O  O39  1  0.42965600  0.09320500  0.57802600  1.0
  O  O40  1  0.18206900  0.86609300  0.18150700  1.0
  O  O41  1  0.19313500  0.89405400  0.57489700  1.0
  O  O42  1  0.93569100  0.93474600  0.13977200  1.0
  O  O43  1  0.74992200  0.99382000  0.93018700  1.0
  O  O44  1  0.06525400  0.93569100  0.86022800  1.0
  O  O45  1  0.30686500  0.39405400  0.92510300  1.0
  O  O46  1  0.83934000  0.66962600  0.12277200  1.0
  O  O47  1  0.09320500  0.57034400  0.42197400  1.0
  O  O48  1  0.50098000  0.78090700  0.82999900  1.0
  O  O49  1  0.75007800  0.49382000  0.56981300  1.0
  O  O50  1  0.16962600  0.33934000  0.62277200  1.0
  O  O51  1  0.74992000  0.84270300  0.14551600  1.0
  O  O52  1  0.36609300  0.68206900  0.68150700  1.0
  O  O53  1  0.16066000  0.33037400  0.12277200  1.0
  O  O54  1  0.80686500  0.10594600  0.57489700  1.0
  O  O55  1  0.56430900  0.43474600  0.36022800  1.0
  O  O56  1  0.40679500  0.07034400  0.07802600  1.0
  O  O57  1  0.24992200  0.50618000  0.56981300  1.0
  O  O58  1  0.07034400  0.59320500  0.92197400  1.0
  O  O59  1  0.69313500  0.60594600  0.92510300  1.0
  O  O60  1  0.34270300  0.24992000  0.64551600  1.0
  O  O61  1  0.24992000  0.65729700  0.35448400  1.0
  O  O62  1  0.49902000  0.21909300  0.82999900  1.0
  O  O63  1  0.81793100  0.13390700  0.18150700  1.0
  O  O64  1  0.15729700  0.74992000  0.85448400  1.0
  O  O65  1  0.25008000  0.15729700  0.14551600  1.0
  O  O66  1  0.66066000  0.16962600  0.37722800  1.0
  O  O67  1  0.83037400  0.66066000  0.62277200  1.0
  O  O68  1  0.71909300  0.99902000  0.32999900  1.0
  O  O69  1  0.66962600  0.16066000  0.87722800  1.0
  O  O70  1  0.90679500  0.42965600  0.42197400  1.0
  O  O71  1  0.89405400  0.80686500  0.42510300  1.0
  O  O72  1  0.06430900  0.06525400  0.13977200  1.0
  O  O73  1  0.31793100  0.36609300  0.31849300  1.0
  O  O74  1  0.84270300  0.25008000  0.85448400  1.0
  O  O75  1  0.65729700  0.75008000  0.64551600  1.0
  O  O76  1  0.99902000  0.28090700  0.67000100  1.0
  O  O77  1  0.59320500  0.92965600  0.07802600  1.0
  O  O78  1  0.60594600  0.30686500  0.07489700  1.0
  O  O79  1  0.78090700  0.49902000  0.17000100  1.0
  O  O80  1  0.28090700  0.00098000  0.32999900  1.0
  O  O81  1  0.50618000  0.75007800  0.43018700  1.0
  O  O82  1  0.00618000  0.74992200  0.06981300  1.0
  O  O83  1  0.86609300  0.81793100  0.81849300  1.0
  O  O84  1  0.13390700  0.18206900  0.81849300  1.0
  O  O85  1  0.00098000  0.71909300  0.67000100  1.0
  O  O86  1  0.43474600  0.43569100  0.63977200  1.0
  O  O87  1  0.33934000  0.83037400  0.37722800  1.0
  O  O88  1  0.39405400  0.69313500  0.07489700  1.0
  O  O89  1  0.10594600  0.19313500  0.42510300  1.0

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