VGa2Pt9

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3294006 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

VGa2Pt9

MP-ID

mp-3294006

Elements

Sites

Density

18.0587

g/cm³

Volume

178.95

Å³

Cell a

3.9112

Cell b

3.9112

Cell c

11.6980

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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 18)

2θ	d (Å)	I	hkl
22.74	3.9112	8.1	(1,0,0)
22.81	3.8993	4.0	(0,0,3)
32.37	2.7657	3.4	(1,1,0)
32.42	2.7614	6.7	(1,0,3)
39.97	2.2559	100.0	(1,1,3)
46.43	1.9556	32.8	(2,0,0)
46.58	1.9497	16.1	(0,0,6)
52.30	1.7492	1.9	(2,1,0)
52.34	1.7481	1.8	(2,0,3)
52.44	1.7449	1.8	(1,0,6)
57.77	1.5959	2.8	(2,1,3)
57.87	1.5935	1.4	(1,1,6)
67.77	1.3828	10.7	(2,2,0)
67.88	1.3807	21.1	(2,0,6)
72.61	1.3020	1.5	(2,1,6)
81.67	1.1790	25.7	(3,1,3)
81.89	1.1763	12.6	(1,1,9)
86.23	1.1279	11.4	(2,2,6)

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Energy Properties

Formation Energy/atom

-0.51211

eV/atom

Energy/atom

-42.20916

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.2092

eV/atom

Volume/atom

14.91

Å³

c/a Ratio

2.9909

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8192

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.750

Element Family

5d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7215

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.9982

J/mol·K

Ω Parameter

0.4906

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.371%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2334

smaller = more stable mixing

VEC

8.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.557

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6567

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkuo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294006

Reference Citation

The crystal structure and related material properties of VGa2Pt9 were obtained from the Materials Project database (MP-ID: mp-3294006, 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_VGa2Pt9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91122244
_cell_length_b   3.91122244
_cell_length_c   11.69801676
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VGa2Pt9
_chemical_formula_sum   'V1 Ga2 Pt9'
_cell_volume   178.95229443
_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  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga1  1  0.00000000  0.00000000  0.33613156  1.0
  Ga  Ga2  1  0.00000000  0.00000000  0.66386844  1.0
  Pt  Pt3  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt4  1  0.50000000  0.50000000  0.33211733  1.0
  Pt  Pt5  1  0.50000000  0.50000000  0.66788267  1.0
  Pt  Pt6  1  0.50000000  0.00000000  0.16327037  1.0
  Pt  Pt7  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt8  1  0.50000000  0.00000000  0.83672963  1.0
  Pt  Pt9  1  0.00000000  0.50000000  0.16327037  1.0
  Pt  Pt10  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt11  1  0.00000000  0.50000000  0.83672963  1.0

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