CaGePt

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31153 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CaGePt

MP-ID

mp-31153

Elements

Sites

Density

8.6772

g/cm³

Volume

235.61

Å³

Cell a

4.4191

Cell b

7.1917

Cell c

7.4138

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
17.18	5.1620	48.5	(0,1,1)
23.44	3.7959	58.1	(1,0,1)
24.01	3.7069	16.4	(0,0,2)
24.76	3.5958	59.4	(0,2,0)
26.55	3.3570	68.9	(1,1,1)
27.06	3.2949	44.0	(0,1,2)
27.57	3.2354	5.8	(0,2,1)
32.09	2.7891	7.8	(1,2,0)
33.94	2.6415	54.5	(1,1,2)
34.35	2.6105	91.9	(1,2,1)
34.76	2.5810	27.6	(0,2,2)
39.51	2.2809	64.3	(0,3,1)
40.47	2.2287	1.0	(1,2,2)
40.84	2.2095	62.8	(2,0,0)
41.88	2.1569	100.0	(1,0,3)
43.82	2.0660	2.8	(1,1,3)
44.48	2.0367	3.3	(0,2,3)
44.61	2.0313	8.9	(2,1,1)
44.71	2.0269	9.9	(1,3,1)
45.04	2.0130	7.0	(0,3,2)
47.93	1.8980	5.5	(2,0,2)
48.35	1.8825	20.7	(2,2,0)
49.16	1.8535	10.2	(0,0,4)
49.26	1.8497	47.9	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.90694

eV/atom

Energy/atom

-5.14019

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1165

eV/atom

Volume/atom

19.63

Å³

c/a Ratio

1.6777

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

89.711

GPa

G_VRH

35.644

GPa

Young's Modulus E

94.426

GPa

Poisson Ratio ν

0.325

Pugh Ratio K/G

2.517

Vickers Hardness Est.

2.495

GPa

Ductility

Brittle

Anisotropy

0.375

Lame λ

65.948

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

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3750

Homogeneous Poisson ν

0.3250

Debye Temperature

250.6

Sound Velocity

2,271.0

m/s

Homogeneity

0.3250

Related Tasks

Related computation task IDs (5)

aaadndii aaadrlck aaaekozq aaaetxfp aaafyhqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31153

Reference Citation

The crystal structure and related material properties of CaGePt were obtained from the Materials Project database (MP-ID: mp-31153, 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_CaGePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41906818
_cell_length_b   7.19164653
_cell_length_c   7.41378469
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGePt
_chemical_formula_sum   'Ca4 Ge4 Pt4'
_cell_volume   235.61286757
_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  0.00684307  0.30434104  1.0
  Ca  Ca1  1  0.25000000  0.99315693  0.69565896  1.0
  Ca  Ca2  1  0.75000000  0.50684307  0.19565896  1.0
  Ca  Ca3  1  0.25000000  0.49315693  0.80434104  1.0
  Ge  Ge4  1  0.75000000  0.68018296  0.58276179  1.0
  Ge  Ge5  1  0.25000000  0.31981704  0.41723821  1.0
  Ge  Ge6  1  0.75000000  0.18018296  0.91723821  1.0
  Ge  Ge7  1  0.25000000  0.81981704  0.08276179  1.0
  Pt  Pt8  1  0.75000000  0.80258328  0.90682464  1.0
  Pt  Pt9  1  0.25000000  0.19741672  0.09317536  1.0
  Pt  Pt10  1  0.75000000  0.30258328  0.59317536  1.0
  Pt  Pt11  1  0.25000000  0.69741672  0.40682464  1.0

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