V3Cr2Sn(PO4)6

高熵材料 HEA

MP-ID: mp-850428 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3Cr2Sn(PO4)6

MP-ID

mp-850428

Elements

Sites

Density

3.4075

g/cm³

Volume

460.69

Å³

Cell a

8.6634

Cell b

8.6634

Cell c

8.6634

α Angle

60.09

β Angle

60.09

γ Angle

60.09

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
12.50	7.0814	10.5	(1,0,0)
12.52	7.0689	3.6	(1,1,1)
14.45	6.1300	8.1	(1,1,0)
20.48	4.3374	63.1	(1,0,-1)
20.48	4.3374	31.6	(1,-1,0)
20.50	4.3317	7.3	(1,1,2)
20.50	4.3317	14.6	(2,1,1)
24.06	3.6987	3.3	(1,1,-1)
24.07	3.6970	100.0	(2,1,0)
24.10	3.6934	3.7	(2,2,1)
25.15	3.5407	4.6	(0,0,2)
25.15	3.5407	9.1	(2,0,0)
29.14	3.0650	5.5	(2,2,0)
29.14	3.0650	11.1	(2,0,2)
31.80	2.8144	17.8	(2,0,-1)
31.82	2.8120	1.6	(3,1,1)
31.85	2.8097	1.8	(3,2,2)
32.65	2.7429	6.0	(2,1,-1)
32.68	2.7400	74.1	(3,2,1)
35.86	2.5042	42.1	(2,-1,-1)
35.88	2.5031	7.6	(3,1,0)
35.92	2.4998	3.0	(3,3,2)
38.12	2.3605	2.1	(3,0,0)
38.14	2.3595	3.6	(3,2,0)

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Energy Properties

Formation Energy/atom

-2.52452

eV/atom

Energy/atom

-8.13038

eV/atom

Energy above Hull

0.0926

eV/atom

Uncorrected Energy

-7.4197

eV/atom

Volume/atom

12.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

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

3.1067

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.680%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7219

smaller = more stable mixing

VEC

4.361

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.127

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxepi aaadzpjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850428

Reference Citation

The crystal structure and related material properties of V3Cr2Sn(PO4)6 were obtained from the Materials Project database (MP-ID: mp-850428, 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_V3Cr2Sn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66337438
_cell_length_b   8.66337438
_cell_length_c   8.66337475
_cell_angle_alpha   60.08749244
_cell_angle_beta   60.08749244
_cell_angle_gamma   60.08748702
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Cr2Sn(PO4)6
_chemical_formula_sum   'V3 Cr2 Sn1 P6 O24'
_cell_volume   460.68748981
_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  0.35623500  0.35623500  0.35623500  1.0
  V  V1  1  0.14355300  0.14355300  0.14355300  1.0
  V  V2  1  0.64248200  0.64248200  0.64248200  1.0
  Cr  Cr3  1  0.00253200  0.00253200  0.00253200  1.0
  Cr  Cr4  1  0.49930900  0.49930900  0.49930900  1.0
  Sn  Sn5  1  0.85539400  0.85539400  0.85539400  1.0
  P  P6  1  0.45156100  0.74807100  0.04567100  1.0
  P  P7  1  0.74807100  0.04567100  0.45156100  1.0
  P  P8  1  0.04567100  0.45156100  0.74807100  1.0
  P  P9  1  0.95743100  0.53906400  0.25387500  1.0
  P  P10  1  0.25387500  0.95743100  0.53906400  1.0
  P  P11  1  0.53906400  0.25387500  0.95743100  1.0
  O  O12  1  0.69159500  0.88528300  0.49464900  1.0
  O  O13  1  0.88528300  0.49464900  0.69159500  1.0
  O  O14  1  0.49464900  0.69159500  0.88528300  1.0
  O  O15  1  0.25719400  0.91123700  0.06242900  1.0
  O  O16  1  0.60660700  0.80964600  0.01776100  1.0
  O  O17  1  0.43592800  0.58663000  0.24143700  1.0
  O  O18  1  0.91123700  0.06242900  0.25719400  1.0
  O  O19  1  0.58663000  0.24143700  0.43592800  1.0
  O  O20  1  0.99394600  0.38665100  0.18886100  1.0
  O  O21  1  0.24143700  0.43592800  0.58663000  1.0
  O  O22  1  0.94377100  0.73963400  0.09007300  1.0
  O  O23  1  0.18886100  0.99394600  0.38665100  1.0
  O  O24  1  0.80964600  0.01776100  0.60660700  1.0
  O  O25  1  0.06242900  0.25719400  0.91123700  1.0
  O  O26  1  0.75957000  0.55893900  0.41260700  1.0
  O  O27  1  0.01776100  0.60660700  0.80964600  1.0
  O  O28  1  0.41260700  0.75957000  0.55893900  1.0
  O  O29  1  0.09007300  0.94377100  0.73963400  1.0
  O  O30  1  0.55893900  0.41260700  0.75957000  1.0
  O  O31  1  0.38665100  0.18886100  0.99394600  1.0
  O  O32  1  0.73963400  0.09007300  0.94377100  1.0
  O  O33  1  0.50277400  0.31456500  0.11303600  1.0
  O  O34  1  0.11303600  0.50277400  0.31456500  1.0
  O  O35  1  0.31456500  0.11303600  0.50277400  1.0

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