GaPt3C

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1017563 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

GaPt3C

MP-ID

mp-1017563

Elements

Sites

Density

14.8812

g/cm³

Volume

74.43

Å³

Cell a

4.2064

Cell b

4.2064

Cell c

4.2064

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
21.12	4.2064	12.8	(1,0,0)
30.04	2.9744	7.2	(1,1,0)
37.02	2.4286	100.0	(1,1,1)
43.01	2.1032	52.7	(2,0,0)
48.39	1.8812	5.7	(2,1,0)
53.35	1.7173	3.2	(2,1,1)
62.45	1.4872	35.0	(2,2,0)
66.71	1.4021	2.8	(2,2,1)
70.84	1.3302	1.5	(3,1,0)
74.87	1.2683	39.5	(3,1,1)
78.82	1.2143	12.0	(2,2,2)
82.72	1.1666	1.3	(3,2,0)
86.59	1.1242	1.8	(3,2,1)

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Energy Properties

Formation Energy/atom

0.34905

eV/atom

Energy/atom

-5.74544

eV/atom

Energy above Hull

0.7044

eV/atom

Uncorrected Energy

-5.7454

eV/atom

Volume/atom

14.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

192.195

GPa

G_VRH

-67.220

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-2.859

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.828

Lame λ

237.008

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.600

Element Family

5d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.6763

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.435%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2391

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.947

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmtik aaadsmfr aaadyjxx aaaeurkr aaafbyqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017563

Reference Citation

The crystal structure and related material properties of GaPt3C were obtained from the Materials Project database (MP-ID: mp-1017563, 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_GaPt3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.20639200
_cell_length_b   4.20639200
_cell_length_c   4.20639200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPt3C
_chemical_formula_sum   'Ga1 Pt3 C1'
_cell_volume   74.42677971
_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
  Ga  Ga0  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt1  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt2  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt3  1  0.50000000  0.50000000  0.00000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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