Cr3P3O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047904 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Cr3P3O13

MP-ID

mp-1047904

Elements

Sites

Density

3.1398

g/cm³

Volume

483.28

Å³

Cell a

6.2557

Cell b

7.4470

Cell c

10.5304

α Angle

99.89

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.52	10.3739	19.2	(0,0,1)
12.06	7.3363	4.2	(0,1,0)
13.53	6.5430	44.5	(0,1,-1)
15.95	5.5568	8.6	(0,1,1)
16.55	5.3570	88.3	(1,0,1)
17.09	5.1870	30.2	(0,0,2)
18.64	4.7601	36.1	(1,1,0)
19.18	4.6264	100.0	(0,1,-2)
19.63	4.5216	13.5	(1,1,-1)
21.39	4.1545	21.6	(1,1,1)
22.26	3.9929	1.8	(1,0,2)
22.63	3.9291	31.6	(0,1,2)
23.92	3.7197	26.6	(1,1,-2)
24.26	3.6682	46.4	(0,2,0)
24.31	3.6616	18.4	(0,2,-1)
25.76	3.4580	16.3	(0,0,3)
26.54	3.3583	7.3	(0,1,-3)
26.79	3.3273	3.2	(1,1,2)
27.14	3.2855	65.5	(0,2,1)
28.20	3.1643	4.6	(1,2,0)
28.24	3.1601	1.0	(1,2,-1)
28.54	3.1278	55.8	(2,0,0)
29.52	3.0264	39.0	(1,0,3)
29.84	2.9947	25.0	(2,0,1)

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Energy Properties

Formation Energy/atom

-2.39602

eV/atom

Energy/atom

-8.16071

eV/atom

Energy above Hull

0.0635

eV/atom

Uncorrected Energy

-7.3750

eV/atom

Volume/atom

12.72

Å³

c/a Ratio

1.6833

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0006

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.684

Element Family

Metalloid-Nonmetal

Solute Fraction

0.316

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0049

J/mol·K

Ω Parameter

8.7737

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.466%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7198

smaller = more stable mixing

VEC

4.474

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.345

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7669

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.598

Family

Interstitial Alloy

Matrix Element

O · 0.684

Related Tasks

Related computation task IDs (2)

aaachqfz aaadzvzx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047904

Reference Citation

The crystal structure and related material properties of Cr3P3O13 were obtained from the Materials Project database (MP-ID: mp-1047904, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Cr3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25566900
_cell_length_b   7.44698884
_cell_length_c   10.53036732
_cell_angle_alpha   99.88949478
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3P3O13
_chemical_formula_sum   'Cr6 P6 O26'
_cell_volume   483.27719843
_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  0.25000000  0.36979500  0.19535700  1.0
  Cr  Cr1  1  0.75000000  0.63020500  0.80464300  1.0
  Cr  Cr2  1  0.25000000  0.77517900  0.44411500  1.0
  Cr  Cr3  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr4  1  0.75000000  0.22482100  0.55588500  1.0
  Cr  Cr5  1  0.00000000  0.00000000  0.00000000  1.0
  P  P6  1  0.25000000  0.21350800  0.47597500  1.0
  P  P7  1  0.75000000  0.78649200  0.52402500  1.0
  P  P8  1  0.25000000  0.74428700  0.76615000  1.0
  P  P9  1  0.75000000  0.25571300  0.23385000  1.0
  P  P10  1  0.75000000  0.30424200  0.88042300  1.0
  P  P11  1  0.25000000  0.69575800  0.11957700  1.0
  O  O12  1  0.75000000  0.34682200  0.73891200  1.0
  O  O13  1  0.55368100  0.74108700  0.43621700  1.0
  O  O14  1  0.25000000  0.80367600  0.63464900  1.0
  O  O15  1  0.54604700  0.20675900  0.90931900  1.0
  O  O16  1  0.75000000  0.65871200  0.62447600  1.0
  O  O17  1  0.75000000  0.87192300  0.90828100  1.0
  O  O18  1  0.25000000  0.34128800  0.37552400  1.0
  O  O19  1  0.04604700  0.79324100  0.09068100  1.0
  O  O20  1  0.25000000  0.01353500  0.40346500  1.0
  O  O21  1  0.75000000  0.98646500  0.59653500  1.0
  O  O22  1  0.05364500  0.63055900  0.78915400  1.0
  O  O23  1  0.25000000  0.12807700  0.09171900  1.0
  O  O24  1  0.55364500  0.36944100  0.21084600  1.0
  O  O25  1  0.75000000  0.51130500  0.94991900  1.0
  O  O26  1  0.75000000  0.19632400  0.36535100  1.0
  O  O27  1  0.45395300  0.79324100  0.09068100  1.0
  O  O28  1  0.94631900  0.74108700  0.43621700  1.0
  O  O29  1  0.44631900  0.25891300  0.56378300  1.0
  O  O30  1  0.44635500  0.63055900  0.78915400  1.0
  O  O31  1  0.25000000  0.65317800  0.26108800  1.0
  O  O32  1  0.75000000  0.08042000  0.12352400  1.0
  O  O33  1  0.25000000  0.91958000  0.87647600  1.0
  O  O34  1  0.94635500  0.36944100  0.21084600  1.0
  O  O35  1  0.95395300  0.20675900  0.90931900  1.0
  O  O36  1  0.05368100  0.25891300  0.56378300  1.0
  O  O37  1  0.25000000  0.48869500  0.05008100  1.0

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