Basic Information
Formula
Ca10Pd3Pt
MP-ID
mp-3295456
Elements
3
Sites
14
Density
3.6261
g/cm³
Volume
419.07
ų
Cell a
8.8766
Å
Cell b
8.8801
Å
Cell c
7.6735
Å
α Angle
83.18
°
β Angle
83.10
°
γ Angle
44.32
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 10.85 | 8.1539 | 25.2 | (1,1,0) |
| 11.63 | 7.6094 | 9.6 | (0,0,1) |
| 14.29 | 6.1973 | 6.4 | (0,1,0) |
| 14.30 | 6.1938 | 21.5 | (1,0,0) |
| 14.86 | 5.9598 | 5.6 | (1,1,1) |
| 16.93 | 5.2365 | 4.1 | (1,1,-1) |
| 18.00 | 4.9276 | 8.9 | (1,0,1) |
| 18.03 | 4.9205 | 5.7 | (0,1,1) |
| 18.89 | 4.6978 | 96.4 | (0,1,-1) |
| 18.93 | 4.6886 | 100.0 | (1,0,-1) |
| 21.04 | 4.2224 | 6.1 | (1,2,0) |
| 21.06 | 4.2191 | 1.2 | (2,1,0) |
| 21.80 | 4.0770 | 54.7 | (2,2,0) |
| 23.05 | 3.8594 | 44.8 | (2,1,1) |
| 23.06 | 3.8576 | 44.2 | (1,2,1) |
| 23.38 | 3.8047 | 8.4 | (0,0,2) |
| 23.39 | 3.8037 | 1.8 | (2,2,1) |
| 24.51 | 3.6320 | 31.7 | (1,1,2) |
| 25.11 | 3.5462 | 6.1 | (1,2,-1) |
| 25.15 | 3.5409 | 4.5 | (2,1,-1) |
| 26.09 | 3.4150 | 1.2 | (2,2,-1) |
| 26.62 | 3.3489 | 16.3 | (1,-1,0) |
| 26.87 | 3.3178 | 4.1 | (1,0,2) |
| 26.91 | 3.3130 | 1.6 | (0,1,2) |
Energy Properties
Formation Energy/atom
-0.54237
eV/atom
Energy/atom
-14.16752
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.1675
eV/atom
Volume/atom
29.93
ų
c/a Ratio
0.8645
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0671
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.714
Element Family
N/A
Solute Fraction
0.286
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.669
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.714
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295456
Reference Citation
The crystal structure and related material properties of Ca10Pd3Pt were obtained from the Materials Project database (MP-ID: mp-3295456, 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_Ca10Pd3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87661986
_cell_length_b 8.88011252
_cell_length_c 7.67350325
_cell_angle_alpha 83.18060910
_cell_angle_beta 83.09995170
_cell_angle_gamma 44.31982350
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca10Pd3Pt
_chemical_formula_sum 'Ca10 Pd3 Pt1'
_cell_volume 419.06821528
_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
Ca Ca0 1 0.01203789 0.80624018 0.91770487 1.0
Ca Ca1 1 0.19995883 0.98138391 0.58127618 1.0
Ca Ca2 1 0.98032228 0.19854819 0.08216424 1.0
Ca Ca3 1 0.80021006 0.01779119 0.41621990 1.0
Ca Ca4 1 0.36442985 0.20337826 0.82339277 1.0
Ca Ca5 1 0.79813318 0.63508227 0.67910044 1.0
Ca Ca6 1 0.63712847 0.79972004 0.17870184 1.0
Ca Ca7 1 0.20697341 0.36145997 0.31790344 1.0
Ca Ca8 1 0.57452674 0.42288452 0.75401494 1.0
Ca Ca9 1 0.42616421 0.57278135 0.24758177 1.0
Pd Pd10 1 0.17850845 0.60035749 0.58191735 1.0
Pd Pd11 1 0.40154729 0.82065154 0.91752735 1.0
Pd Pd12 1 0.82003152 0.40150106 0.41811268 1.0
Pt Pt13 1 0.60002782 0.17822005 0.08438223 1.0
