Cu3(P3O16)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1181868 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Cu3(P3O16)2

MP-ID

mp-1181868

Elements

Sites

Density

2.3978

g/cm³

Volume

615.29

Å³

Cell a

11.0997

Cell b

6.4970

Cell c

9.8230

α Angle

112.71

β Angle

109.50

γ Angle

84.96

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

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
8.46	10.4513	26.1	(1,0,0)
11.01	8.0338	5.6	(1,0,-1)
15.37	5.7660	100.0	(1,0,1)
15.37	5.7652	30.9	(1,1,-1)
16.72	5.3039	26.8	(1,-1,0)
16.74	5.2950	34.0	(2,0,-1)
17.42	5.0920	39.5	(1,1,0)
18.10	4.8999	2.9	(1,-1,1)
19.62	4.5237	6.6	(1,1,-2)
20.20	4.3950	17.8	(2,1,-1)
20.40	4.3525	1.2	(0,1,-2)
21.09	4.2125	5.3	(0,1,1)
21.16	4.1993	16.5	(1,-1,-1)
22.04	4.0323	2.8	(2,-1,0)
22.13	4.0169	13.0	(2,0,-2)
22.36	3.9760	10.9	(2,1,-2)
23.12	3.8478	4.7	(2,1,0)
24.24	3.6724	10.2	(3,0,-1)
24.36	3.6540	43.9	(2,-1,1)
24.38	3.6511	12.5	(1,-1,2)
24.91	3.5745	2.1	(1,0,2)
25.57	3.4838	8.1	(3,0,0)
27.01	3.3012	21.4	(3,1,-1)
27.22	3.2762	4.1	(3,0,-2)

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Energy Properties

Formation Energy/atom

-0.89006

eV/atom

Energy/atom

-5.84433

eV/atom

Energy above Hull

0.5802

eV/atom

Uncorrected Energy

-5.8443

eV/atom

Volume/atom

15.01

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9779

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.780

Element Family

Metalloid-Nonmetal

Solute Fraction

0.220

Interstitial Fraction

0.146

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6660

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.5372

J/mol·K

Ω Parameter

1.7413

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.531%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5611

smaller = more stable mixing

VEC

4.659

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6062

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.476

Family

Interstitial Alloy

Matrix Element

O · 0.780

Related Tasks

Related computation task IDs (1)

aaaedrhx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1181868

Reference Citation

The crystal structure and related material properties of Cu3(P3O16)2 were obtained from the Materials Project database (MP-ID: mp-1181868, 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_Cu3(P3O16)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.09968399
_cell_length_b   6.49699903
_cell_length_c   9.82304485
_cell_angle_alpha   112.71167152
_cell_angle_beta   109.50056641
_cell_angle_gamma   84.96272377
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3(P3O16)2
_chemical_formula_sum   'Cu3 P6 O32'
_cell_volume   615.28546420
_cell_formula_units_Z   1
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
  Cu  Cu0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.38106300  0.53767700  0.62463000  1.0
  Cu  Cu2  1  0.61893700  0.46232300  0.37537000  1.0
  P  P3  1  0.22078400  0.93488800  0.55197800  1.0
  P  P4  1  0.77921600  0.06511200  0.44802200  1.0
  P  P5  1  0.19442600  0.15244200  0.87012200  1.0
  P  P6  1  0.80557400  0.84755800  0.12987800  1.0
  P  P7  1  0.05838000  0.68565000  0.23053600  1.0
  P  P8  1  0.94162000  0.31435000  0.76946400  1.0
  O  O9  1  0.24015300  0.14609900  0.53658600  1.0
  O  O10  1  0.75984600  0.85390100  0.46341400  1.0
  O  O11  1  0.32629300  0.76907500  0.55051800  1.0
  O  O12  1  0.67370700  0.23092500  0.44948200  1.0
  O  O13  1  0.17091500  0.96686700  0.69571500  1.0
  O  O14  1  0.82908500  0.03313300  0.30428500  1.0
  O  O15  1  0.09053200  0.79088200  0.41423500  1.0
  O  O16  1  0.90946800  0.20911800  0.58576500  1.0
  O  O17  1  0.85039200  0.95479500  0.04123500  1.0
  O  O18  1  0.14960800  0.04520500  0.95876500  1.0
  O  O19  1  0.67334900  0.74735700  0.05471200  1.0
  O  O20  1  0.32665100  0.25264300  0.94528800  1.0
  O  O21  1  0.09277700  0.33883800  0.83295700  1.0
  O  O22  1  0.90722300  0.66116200  0.16704300  1.0
  O  O23  1  0.10476800  0.42837200  0.18431500  1.0
  O  O24  1  0.89523200  0.57162800  0.81568500  1.0
  O  O25  1  0.87943000  0.20292900  0.83519900  1.0
  O  O26  1  0.12057000  0.79707100  0.16480100  1.0
  O  O27  1  0.28992900  0.61317100  0.77273700  1.0
  O  O28  1  0.71007100  0.38682900  0.22726300  1.0
  O  O29  1  0.37725300  0.66832000  0.92273500  1.0
  O  O30  1  0.62274700  0.33168000  0.07726500  1.0
  O  O31  1  0.02628100  0.26466100  0.18107700  1.0
  O  O32  1  0.97371900  0.73533900  0.81892300  1.0
  O  O33  1  0.61368000  0.68082300  0.65120400  1.0
  O  O34  1  0.38632000  0.31917700  0.34879600  1.0
  O  O35  1  0.33129900  0.65545000  0.01862300  1.0
  O  O36  1  0.66870100  0.34455000  0.98137700  1.0
  O  O37  1  0.63390600  0.88514000  0.71025200  1.0
  O  O38  1  0.36609400  0.11486000  0.28974800  1.0
  O  O39  1  0.52193900  0.67156200  0.33854000  1.0
  O  O40  1  0.47806100  0.32843800  0.66146000  1.0

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