CaGaPt

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31152 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CaGaPt

MP-ID

mp-31152

Elements

Sites

Density

8.4919

g/cm³

Volume

238.47

Å³

Cell a

4.4429

Cell b

7.1129

Cell c

7.5462

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
17.13	5.1760	41.9	(0,1,1)
23.23	3.8286	69.5	(1,0,1)
23.58	3.7731	10.7	(0,0,2)
25.04	3.5564	56.2	(0,2,0)
26.44	3.3713	68.9	(1,1,1)
26.75	3.3332	62.6	(0,1,2)
27.73	3.2171	5.6	(0,2,1)
32.24	2.7765	2.6	(1,2,0)
33.61	2.6663	58.0	(1,1,2)
34.42	2.6057	100.0	(1,2,1)
34.66	2.5880	17.7	(0,2,2)
39.85	2.2619	54.9	(0,3,1)
40.61	2.2215	64.1	(2,0,0)
41.24	2.1889	92.3	(1,0,3)
43.25	2.0921	15.5	(1,1,3)
44.38	2.0414	7.8	(2,1,1)
44.97	2.0157	20.6	(1,3,1)
45.17	2.0075	17.4	(0,3,2)
47.50	1.9143	3.5	(2,0,2)
48.24	1.8866	15.0	(0,0,4)
48.31	1.8841	20.3	(2,2,0)
48.86	1.8641	45.5	(1,2,3)
49.30	1.8485	24.8	(2,1,2)
49.85	1.8294	44.5	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.91940

eV/atom

Energy/atom

-4.62101

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.3157

eV/atom

Volume/atom

19.87

Å³

c/a Ratio

1.6985

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

81.877

GPa

G_VRH

24.132

GPa

Young's Modulus E

65.920

GPa

Poisson Ratio ν

0.366

Pugh Ratio K/G

3.393

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.855

Lame λ

65.789

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2272

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.045%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5287

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.352

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnnym aaadszyy aaaelqus aaaetpty aaafcdhy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31152

Reference Citation

The crystal structure and related material properties of CaGaPt were obtained from the Materials Project database (MP-ID: mp-31152, 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_CaGaPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44290363
_cell_length_b   7.11286581
_cell_length_c   7.54619721
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaPt
_chemical_formula_sum   'Ca4 Ga4 Pt4'
_cell_volume   238.47324390
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.75000000  0.98847081  0.31231687  1.0
  Ca  Ca1  1  0.25000000  0.01152919  0.68768313  1.0
  Ca  Ca2  1  0.75000000  0.48847081  0.18768313  1.0
  Ca  Ca3  1  0.25000000  0.51152919  0.81231687  1.0
  Ga  Ga4  1  0.75000000  0.83616299  0.92457581  1.0
  Ga  Ga5  1  0.25000000  0.16383701  0.07542419  1.0
  Ga  Ga6  1  0.75000000  0.33616299  0.57542419  1.0
  Ga  Ga7  1  0.25000000  0.66383701  0.42457581  1.0
  Pt  Pt8  1  0.75000000  0.70473208  0.60411543  1.0
  Pt  Pt9  1  0.25000000  0.29526792  0.39588457  1.0
  Pt  Pt10  1  0.75000000  0.20473208  0.89588457  1.0
  Pt  Pt11  1  0.25000000  0.79526792  0.10411543  1.0

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