Basic Information
Formula
ThPd4Pt
MP-ID
mp-3251022
Elements
3
Sites
6
Density
13.5317
g/cm³
Volume
104.65
ų
Cell a
6.2908
Å
Cell b
6.2908
Å
Cell c
4.1905
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
140.87
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 14.95 | 5.9277 | 9.6 | (1,-1,0) |
| 30.15 | 2.9638 | 3.6 | (2,-2,0) |
| 31.03 | 2.8820 | 5.0 | (0,1,1) |
| 31.03 | 2.8820 | 5.0 | (1,0,1) |
| 37.89 | 2.3748 | 100.0 | (2,-1,1) |
| 42.93 | 2.1065 | 17.7 | (1,1,0) |
| 43.18 | 2.0952 | 17.4 | (0,0,2) |
| 45.71 | 1.9849 | 1.4 | (2,0,0) |
| 45.93 | 1.9759 | 14.3 | (3,-3,0) |
| 45.94 | 1.9755 | 1.4 | (1,-1,2) |
| 49.16 | 1.8533 | 1.6 | (3,-2,1) |
| 53.36 | 1.7170 | 1.6 | (3,-1,0) |
| 53.56 | 1.7109 | 1.6 | (2,-2,2) |
| 62.52 | 1.4855 | 11.6 | (1,1,2) |
| 63.20 | 1.4714 | 2.5 | (4,-3,1) |
| 64.68 | 1.4411 | 5.1 | (2,-4,0) |
| 64.68 | 1.4411 | 5.1 | (4,-2,0) |
| 64.69 | 1.4410 | 1.0 | (2,0,2) |
| 64.86 | 1.4375 | 10.2 | (3,-3,2) |
| 70.97 | 1.3281 | 1.4 | (3,-1,2) |
| 71.27 | 1.3233 | 1.1 | (2,1,1) |
| 71.62 | 1.3176 | 1.1 | (1,0,3) |
| 75.31 | 1.2619 | 13.4 | (3,0,1) |
| 75.66 | 1.2570 | 13.2 | (2,-1,3) |
Energy Properties
Formation Energy/atom
-0.74023
eV/atom
Energy/atom
-36.87436
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.8744
eV/atom
Volume/atom
17.44
ų
c/a Ratio
0.6661
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.586
Family
Pd-rich Multi-Component
Matrix Element
Pd · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251022
Reference Citation
The crystal structure and related material properties of ThPd4Pt were obtained from the Materials Project database (MP-ID: mp-3251022, 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_ThPd4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29084237
_cell_length_b 6.29084294
_cell_length_c 4.19048850
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.87232159
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThPd4Pt
_chemical_formula_sum 'Th1 Pd4 Pt1'
_cell_volume 104.65175132
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.33075955 0.66924045 0.00000000 1.0
Pd Pd2 1 0.66924045 0.33075955 0.00000000 1.0
Pd Pd3 1 0.82737882 0.17262118 0.50000000 1.0
Pd Pd4 1 0.17262118 0.82737882 0.50000000 1.0
Pt Pt5 1 0.50000000 0.50000000 0.50000000 1.0
