Cu(PO3)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-779530 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Cu(PO3)3

MP-ID

mp-779530

Elements

Sites

Density

2.7850

g/cm³

Volume

716.60

Å³

Cell a

9.6413

Cell b

9.6784

Cell c

9.7390

α Angle

107.83

β Angle

113.02

γ Angle

105.20

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
10.67	8.2922	6.7	(0,1,0)
10.95	8.0782	13.3	(1,0,-1)
11.08	7.9862	10.3	(1,0,0)
11.12	7.9578	20.5	(0,0,1)
11.33	7.8120	1.8	(0,1,-1)
11.56	7.6564	100.0	(1,-1,0)
15.11	5.8639	3.3	(1,1,-1)
15.51	5.7118	26.9	(1,-1,-1)
18.48	4.8010	37.1	(1,1,0)
18.67	4.7521	11.0	(0,1,1)
19.08	4.6517	10.7	(2,0,-1)
19.11	4.6443	47.4	(1,1,-2)
19.15	4.6348	14.0	(1,0,-2)
19.35	4.5871	1.1	(1,-2,0)
19.81	4.4806	20.6	(0,1,-2)
20.16	4.4037	20.7	(1,-2,1)
21.43	4.1461	37.0	(0,2,0)
22.01	4.0391	4.6	(2,0,-2)
22.26	3.9931	40.7	(2,0,0)
22.34	3.9789	1.5	(0,0,2)
23.24	3.8282	4.5	(2,-2,0)
23.86	3.7287	2.9	(1,2,-1)
24.07	3.6977	7.4	(2,1,-1)
24.26	3.6694	11.4	(2,1,-2)

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Energy Properties

Formation Energy/atom

-2.15307

eV/atom

Energy/atom

-7.14363

eV/atom

Energy above Hull

0.0535

eV/atom

Uncorrected Energy

-6.6680

eV/atom

Volume/atom

13.78

Å³

c/a Ratio

1.0101

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.692

Element Family

Metalloid-Nonmetal

Solute Fraction

0.308

Interstitial Fraction

0.231

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7903

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5703

J/mol·K

Ω Parameter

1.4251

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.246%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6143

smaller = more stable mixing

VEC

4.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.994

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7193

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaednps

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779530

Reference Citation

The crystal structure and related material properties of Cu(PO3)3 were obtained from the Materials Project database (MP-ID: mp-779530, 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_Cu(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64124900
_cell_length_b   9.67840335
_cell_length_c   9.73900256
_cell_angle_alpha   107.83301445
_cell_angle_beta   113.02122388
_cell_angle_gamma   105.19511924
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu(PO3)3
_chemical_formula_sum   'Cu4 P12 O36'
_cell_volume   716.59754203
_cell_formula_units_Z   4
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  0.76682200  0.71702700  0.26535100  1.0
  Cu  Cu1  1  0.70950700  0.79166400  0.88819600  1.0
  Cu  Cu2  1  0.29049300  0.20833600  0.11180400  1.0
  Cu  Cu3  1  0.23317800  0.28297300  0.73464900  1.0
  P  P4  1  0.08503200  0.92310000  0.18180200  1.0
  P  P5  1  0.14831600  0.90236400  0.50653600  1.0
  P  P6  1  0.39608800  0.64429700  0.01314000  1.0
  P  P7  1  0.21159000  0.83956400  0.95554900  1.0
  P  P8  1  0.33841200  0.70435600  0.56896200  1.0
  P  P9  1  0.43355600  0.58988800  0.30766600  1.0
  P  P10  1  0.56644400  0.41011200  0.69233400  1.0
  P  P11  1  0.66158800  0.29564400  0.43103800  1.0
  P  P12  1  0.78841000  0.16043600  0.04445100  1.0
  P  P13  1  0.60391200  0.35570300  0.98686000  1.0
  P  P14  1  0.85168400  0.09763600  0.49346400  1.0
  P  P15  1  0.91496800  0.07690000  0.81819800  1.0
  O  O16  1  0.72486400  0.98891400  0.02460400  1.0
  O  O17  1  0.17604400  0.92563500  0.36165600  1.0
  O  O18  1  0.17784000  0.83500700  0.10419300  1.0
  O  O19  1  0.37372500  0.80049500  0.00906000  1.0
  O  O20  1  0.81839300  0.94157300  0.36289500  1.0
  O  O21  1  0.29974600  0.86156900  0.59506500  1.0
  O  O22  1  0.89944700  0.80803100  0.09125500  1.0
  O  O23  1  0.57620200  0.67982600  0.06119100  1.0
  O  O24  1  0.36000600  0.63807400  0.15765300  1.0
  O  O25  1  0.38996100  0.70278800  0.42959700  1.0
  O  O26  1  0.07268000  0.71891900  0.78452900  1.0
  O  O27  1  0.86589000  0.91208900  0.80375400  1.0
  O  O28  1  0.48852800  0.75191600  0.73624500  1.0
  O  O29  1  0.98428800  0.75883400  0.43223600  1.0
  O  O30  1  0.61668200  0.64694000  0.38019500  1.0
  O  O31  1  0.19277800  0.55711900  0.51338400  1.0
  O  O32  1  0.73856000  0.50127800  0.15280700  1.0
  O  O33  1  0.31872300  0.41672700  0.24871100  1.0
  O  O34  1  0.68127700  0.58327300  0.75128900  1.0
  O  O35  1  0.26144000  0.49872200  0.84719300  1.0
  O  O36  1  0.80722200  0.44288100  0.48661600  1.0
  O  O37  1  0.38331800  0.35306000  0.61980500  1.0
  O  O38  1  0.01571200  0.24116600  0.56776400  1.0
  O  O39  1  0.51147200  0.24808400  0.26375500  1.0
  O  O40  1  0.13411000  0.08791100  0.19624600  1.0
  O  O41  1  0.92732000  0.28108100  0.21547100  1.0
  O  O42  1  0.61003900  0.29721200  0.57040300  1.0
  O  O43  1  0.63999400  0.36192600  0.84234700  1.0
  O  O44  1  0.42379800  0.32017400  0.93880900  1.0
  O  O45  1  0.10055300  0.19196900  0.90874500  1.0
  O  O46  1  0.70025400  0.13843100  0.40493500  1.0
  O  O47  1  0.18160700  0.05842700  0.63710500  1.0
  O  O48  1  0.62627500  0.19950500  0.99094000  1.0
  O  O49  1  0.82216000  0.16499300  0.89580700  1.0
  O  O50  1  0.82395600  0.07436500  0.63834400  1.0
  O  O51  1  0.27513600  0.01108600  0.97539600  1.0

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