Basic Information
Formula
CaGePt
MP-ID
mp-31153
Elements
3
Sites
12
Density
8.6772
g/cm³
Volume
235.61
ų
Cell a
4.4191
Å
Cell b
7.1917
Å
Cell c
7.4138
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
1.6777
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
89.711
GPa
GVRH
35.644
GPa
Young's Modulus E
94.426
GPa
Poisson Ratio ν
0.325
Pugh Ratio K/G
2.517
Vickers Hardness Est.
-
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
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.333
Related Tasks
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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
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
