Basic Information
Formula
CaGaPt
MP-ID
mp-31152
Elements
3
Sites
12
Density
8.4919
g/cm³
Volume
238.47
ų
Cell a
4.4429
Å
Cell b
7.1129
Å
Cell c
7.5462
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 |
|---|---|---|---|
| 17.13 | 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) |
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
ų
c/a Ratio
1.6985
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
81.877
GPa
GVRH
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
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-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
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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
