V3CrSn2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776765 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3CrSn2(PO4)6

MP-ID

mp-776765

Elements

Sites

Density

3.4956

g/cm³

Volume

480.77

Å³

Cell a

8.9953

Cell b

8.9953

Cell c

8.9953

α Angle

57.14

β Angle

57.14

γ Angle

57.14

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
14.26	6.2120	17.0	(1,1,0)
19.78	4.4891	1.4	(2,1,1)
20.65	4.3019	97.1	(1,0,-1)
23.73	3.7497	1.9	(2,2,2)
23.85	3.7316	65.6	(2,1,0)
25.18	3.5367	19.1	(2,0,0)
25.18	3.5367	9.5	(0,0,2)
31.65	2.8266	100.0	(3,2,1)
32.03	2.7945	10.1	(2,0,-1)
32.78	2.7320	23.6	(2,1,-1)
34.08	2.6311	9.6	(3,3,2)
35.65	2.5182	5.5	(3,1,0)
36.17	2.4837	34.3	(2,-1,-1)
40.18	2.2446	10.4	(4,2,2)
41.79	2.1614	1.2	(3,2,4)
41.79	2.1614	2.4	(4,3,2)
41.95	2.1538	1.4	(3,3,4)
41.95	2.1538	2.8	(4,3,3)
42.00	2.1510	4.9	(2,0,-2)
42.69	2.1181	1.5	(4,2,1)
43.72	2.0707	7.7	(3,0,3)
43.72	2.0707	9.3	(4,1,1)
43.78	2.0676	2.4	(3,1,-1)
44.58	2.0326	3.9	(3,0,-1)

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Energy Properties

Formation Energy/atom

-2.53959

eV/atom

Energy/atom

-7.98869

eV/atom

Energy above Hull

0.0463

eV/atom

Uncorrected Energy

-7.3335

eV/atom

Volume/atom

13.35

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0081

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014580

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

1.9071

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.859%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7087

smaller = more stable mixing

VEC

4.306

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.626

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwcaj aaadzwmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776765

Reference Citation

The crystal structure and related material properties of V3CrSn2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776765, 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_V3CrSn2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99529588
_cell_length_b   8.99529588
_cell_length_c   8.99529612
_cell_angle_alpha   57.14104037
_cell_angle_beta   57.14104037
_cell_angle_gamma   57.14104330
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3CrSn2(PO4)6
_chemical_formula_sum   'V3 Cr1 Sn2 P6 O24'
_cell_volume   480.76903280
_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  0.64790500  0.64790500  0.64790500  1.0
  V  V1  1  0.85299000  0.85299000  0.85299000  1.0
  V  V2  1  0.35194400  0.35194400  0.35194400  1.0
  Cr  Cr3  1  0.14704900  0.14704900  0.14704900  1.0
  Sn  Sn4  1  0.00196300  0.00196300  0.00196300  1.0
  Sn  Sn5  1  0.50088800  0.50088800  0.50088800  1.0
  P  P6  1  0.24976700  0.53432900  0.96393100  1.0
  P  P7  1  0.96393100  0.24976700  0.53432900  1.0
  P  P8  1  0.53432900  0.96393100  0.24976700  1.0
  P  P9  1  0.46384300  0.03661900  0.74990300  1.0
  P  P10  1  0.03661900  0.74990300  0.46384300  1.0
  P  P11  1  0.74990300  0.46384300  0.03661900  1.0
  O  O12  1  0.12954000  0.28338900  0.50833200  1.0
  O  O13  1  0.50833200  0.12954000  0.28338900  1.0
  O  O14  1  0.28338900  0.50833200  0.12954000  1.0
  O  O15  1  0.07636300  0.72015300  0.93772500  1.0
  O  O16  1  0.22176500  0.37044700  0.98646900  1.0
  O  O17  1  0.42483600  0.56456200  0.77929900  1.0
  O  O18  1  0.93772500  0.07636300  0.72015300  1.0
  O  O19  1  0.77929900  0.42483600  0.56456200  1.0
  O  O20  1  0.62905100  0.00890100  0.78338300  1.0
  O  O21  1  0.56456200  0.77929900  0.42483600  1.0
  O  O22  1  0.27965200  0.05870100  0.92351100  1.0
  O  O23  1  0.00890100  0.78338300  0.62905100  1.0
  O  O24  1  0.98646900  0.22176500  0.37044700  1.0
  O  O25  1  0.72015300  0.93772500  0.07636300  1.0
  O  O26  1  0.43837100  0.22061800  0.57511200  1.0
  O  O27  1  0.37044700  0.98646900  0.22176500  1.0
  O  O28  1  0.22061800  0.57511200  0.43837100  1.0
  O  O29  1  0.05870100  0.92351100  0.27965200  1.0
  O  O30  1  0.57511200  0.43837100  0.22061800  1.0
  O  O31  1  0.78338300  0.62905100  0.00890100  1.0
  O  O32  1  0.92351100  0.27965200  0.05870100  1.0
  O  O33  1  0.71276300  0.49424500  0.87165500  1.0
  O  O34  1  0.49424500  0.87165500  0.71276300  1.0
  O  O35  1  0.87165500  0.71276300  0.49424500  1.0

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