V3CrSb2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-759710 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3CrSb2(PO4)6

MP-ID

mp-759710

Elements

Sites

Density

3.5219

g/cm³

Volume

480.06

Å³

Cell a

8.8685

Cell b

8.8685

Cell c

8.8685

α Angle

58.83

β Angle

58.83

γ Angle

58.83

Space Group

Point Group

Crystal System

Trigonal

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
14.25	6.2138	26.4	(1,1,0)
20.03	4.4329	1.7	(2,1,1)
20.39	4.3557	100.0	(1,0,-1)
23.78	3.7411	68.8	(2,1,0)
24.37	3.6522	1.9	(2,2,2)
24.97	3.5667	32.5	(2,0,0)
31.64	2.8277	11.4	(2,0,-1)
31.98	2.7986	92.7	(3,2,1)
32.44	2.7596	22.5	(2,1,-1)
34.85	2.5747	6.7	(3,3,2)
35.49	2.5294	3.1	(3,1,0)
35.70	2.5148	38.3	(2,-1,-1)
40.71	2.2164	11.7	(4,2,2)
41.46	2.1779	4.4	(2,0,-2)
42.54	2.1253	3.3	(4,3,2)
42.90	2.1080	1.3	(4,2,1)
42.98	2.1043	2.2	(4,3,3)
43.35	2.0871	2.3	(3,1,-1)
43.70	2.0713	15.3	(4,1,1)
44.06	2.0553	3.7	(3,0,-1)
45.94	1.9754	10.7	(3,1,4)
45.94	1.9754	21.5	(4,3,1)
46.46	1.9547	2.0	(3,2,-1)
48.19	1.8883	1.3	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.50818

eV/atom

Energy/atom

-7.96392

eV/atom

Energy above Hull

0.0599

eV/atom

Uncorrected Energy

-7.3087

eV/atom

Volume/atom

13.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

2.3594

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.143%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7020

smaller = more stable mixing

VEC

4.361

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.395

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuaxo aaaefhqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759710

Reference Citation

The crystal structure and related material properties of V3CrSb2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-759710, 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

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Raw CIF Data

# generated using pymatgen
data_V3CrSb2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86849871
_cell_length_b   8.86849871
_cell_length_c   8.86849915
_cell_angle_alpha   58.83185340
_cell_angle_beta   58.83185340
_cell_angle_gamma   58.83185551
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3CrSb2(PO4)6
_chemical_formula_sum   'V3 Cr1 Sb2 P6 O24'
_cell_volume   480.05896180
_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
  V  V0  1  0.64699900  0.64699900  0.64699900  1.0
  V  V1  1  0.85363400  0.85363400  0.85363400  1.0
  V  V2  1  0.35370100  0.35370100  0.35370100  1.0
  Cr  Cr3  1  0.14582700  0.14582700  0.14582700  1.0
  Sb  Sb4  1  0.99956300  0.99956300  0.99956300  1.0
  Sb  Sb5  1  0.50167000  0.50167000  0.50167000  1.0
  P  P6  1  0.53705600  0.96222700  0.24959500  1.0
  P  P7  1  0.24959500  0.53705600  0.96222700  1.0
  P  P8  1  0.96222700  0.24959500  0.53705600  1.0
  P  P9  1  0.04045100  0.75126400  0.45959100  1.0
  P  P10  1  0.75126400  0.45959100  0.04045100  1.0
  P  P11  1  0.45959100  0.04045100  0.75126400  1.0
  O  O12  1  0.30153900  0.50729700  0.11644900  1.0
  O  O13  1  0.11644900  0.30153900  0.50729700  1.0
  O  O14  1  0.50729700  0.11644900  0.30153900  1.0
  O  O15  1  0.73105500  0.93941400  0.08437600  1.0
  O  O16  1  0.38158300  0.99203800  0.19907800  1.0
  O  O17  1  0.56005100  0.76766500  0.41634300  1.0
  O  O18  1  0.08437700  0.73105500  0.93941400  1.0
  O  O19  1  0.41634300  0.56005100  0.76766500  1.0
  O  O20  1  0.00916200  0.80175900  0.61556500  1.0
  O  O21  1  0.76766500  0.41634300  0.56005100  1.0
  O  O22  1  0.06101800  0.91847000  0.26629500  1.0
  O  O23  1  0.80175900  0.61556500  0.00916200  1.0
  O  O24  1  0.19907800  0.38158300  0.99203800  1.0
  O  O25  1  0.93941400  0.08437700  0.73105500  1.0
  O  O26  1  0.23294700  0.58527400  0.43684600  1.0
  O  O27  1  0.99203800  0.19907800  0.38158300  1.0
  O  O28  1  0.58527400  0.43684600  0.23294700  1.0
  O  O29  1  0.91847000  0.26629500  0.06101800  1.0
  O  O30  1  0.43684600  0.23294700  0.58527400  1.0
  O  O31  1  0.61556500  0.00916200  0.80175900  1.0
  O  O32  1  0.26629500  0.06101800  0.91847000  1.0
  O  O33  1  0.48950900  0.88444900  0.70025500  1.0
  O  O34  1  0.88444900  0.70025500  0.48950900  1.0
  O  O35  1  0.70025500  0.48950900  0.88444900  1.0

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