V2(PO4)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-934429 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

V2(PO4)3

MP-ID

mp-934429

Elements

Sites

Density

2.8570

g/cm³

Volume

449.63

Å³

Cell a

8.4493

Cell b

8.4511

Cell c

8.7383

α Angle

118.70

β Angle

90.12

γ Angle

119.94

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
14.55	6.0899	100.0	(0,1,0)
14.58	6.0767	5.0	(1,0,-1)
14.61	6.0644	34.7	(1,-1,1)
20.28	4.3782	40.6	(1,-1,-1)
20.31	4.3726	19.5	(1,0,1)
21.01	4.2287	25.8	(1,1,-1)
21.02	4.2255	38.7	(1,-2,1)
21.03	4.2247	39.0	(2,-1,0)
24.32	3.6598	40.8	(1,-2,0)
24.33	3.6590	10.7	(1,1,0)
24.35	3.6552	15.9	(2,-1,-1)
24.38	3.6509	33.9	(1,1,-2)
24.39	3.6493	39.5	(2,-1,1)
24.41	3.6459	16.4	(1,-2,2)
24.50	3.6334	16.0	(0,0,2)
25.67	3.4707	13.3	(2,0,0)
25.70	3.4667	76.2	(0,2,-2)
29.33	3.0449	3.2	(0,2,0)
29.46	3.0322	36.5	(2,-2,2)
31.98	2.7984	3.0	(0,2,-3)
32.43	2.7610	6.6	(1,-2,-1)
32.45	2.7593	11.4	(1,1,1)
32.47	2.7573	4.4	(2,-1,-2)
32.53	2.7524	5.8	(1,1,-3)

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Energy Properties

Formation Energy/atom

2.00536

eV/atom

Energy/atom

-3.51169

eV/atom

Energy above Hull

4.5807

eV/atom

Uncorrected Energy

-3.1980

eV/atom

Volume/atom

13.22

Å³

c/a Ratio

1.0342

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9749

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8037

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6823

J/mol·K

Ω Parameter

1.7881

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.980%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6879

smaller = more stable mixing

VEC

4.294

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7316

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacbehp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-934429

Reference Citation

The crystal structure and related material properties of V2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-934429, 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_V2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44932500
_cell_length_b   8.45111221
_cell_length_c   8.73830160
_cell_angle_alpha   118.70049752
_cell_angle_beta   90.11644983
_cell_angle_gamma   119.94289110
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2(PO4)3
_chemical_formula_sum   'V4 P6 O24'
_cell_volume   449.63106534
_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
  V  V0  1  0.29602700  0.93866200  0.92136800  1.0
  V  V1  1  0.78680400  0.93085200  0.42704800  1.0
  V  V2  1  0.21319600  0.06914800  0.57295200  1.0
  V  V3  1  0.70397300  0.06133800  0.07863200  1.0
  P  P4  1  0.74122800  0.21218700  0.25351200  1.0
  P  P5  1  0.52730100  0.49714400  0.75242700  1.0
  P  P6  1  0.97182700  0.22324500  0.74886300  1.0
  P  P7  1  0.02817300  0.77675500  0.25113700  1.0
  P  P8  1  0.47269900  0.50285600  0.24757300  1.0
  P  P9  1  0.25877200  0.78781300  0.74648800  1.0
  O  O10  1  0.53842000  0.31509200  0.77039100  1.0
  O  O11  1  0.41019100  0.05842100  0.42565600  1.0
  O  O12  1  0.04801000  0.55560700  0.08071300  1.0
  O  O13  1  0.62353800  0.04783900  0.22880500  1.0
  O  O14  1  0.71962700  0.13824000  0.78170900  1.0
  O  O15  1  0.14448500  0.27732400  0.93322500  1.0
  O  O16  1  0.88274500  0.17787600  0.27682000  1.0
  O  O17  1  0.33601400  0.33416600  0.40944900  1.0
  O  O18  1  0.76552100  0.72387100  0.71755800  1.0
  O  O19  1  0.32208800  0.57488600  0.58247500  1.0
  O  O20  1  0.79801700  0.07528900  0.92225100  1.0
  O  O21  1  0.03148400  0.09265900  0.71037000  1.0
  O  O22  1  0.96851600  0.90734100  0.28963000  1.0
  O  O23  1  0.20198300  0.92471100  0.07774900  1.0
  O  O24  1  0.67791200  0.42511400  0.41752500  1.0
  O  O25  1  0.23447900  0.27612900  0.28244200  1.0
  O  O26  1  0.66398600  0.66583400  0.59055100  1.0
  O  O27  1  0.11725500  0.82212400  0.72318000  1.0
  O  O28  1  0.85551500  0.72267600  0.06677500  1.0
  O  O29  1  0.28037300  0.86176000  0.21829100  1.0
  O  O30  1  0.37646200  0.95216100  0.77119500  1.0
  O  O31  1  0.95199000  0.44439300  0.91928700  1.0
  O  O32  1  0.58980900  0.94157900  0.57434400  1.0
  O  O33  1  0.46158000  0.68490800  0.22960900  1.0

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