Basic Information
Formula
Th2(AlPt3)3
MP-ID
mp-3293739
Elements
3
Sites
28
Density
15.7493
g/cm³
Volume
485.17
ų
Cell a
7.6807
Å
Cell b
7.6807
Å
Cell c
10.5391
Å
α Angle
67.99
°
β Angle
67.99
°
γ Angle
59.95
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 13.70 | 6.4650 | 2.0 | (1,0,0) |
| 18.68 | 4.7507 | 5.8 | (0,0,2) |
| 23.16 | 3.8401 | 27.0 | (2,1,1) |
| 23.18 | 3.8375 | 11.6 | (1,-1,0) |
| 26.98 | 3.3042 | 16.0 | (2,0,1) |
| 27.45 | 3.2488 | 7.9 | (2,2,2) |
| 27.59 | 3.2325 | 2.6 | (2,0,0) |
| 27.59 | 3.2325 | 2.6 | (0,2,0) |
| 29.58 | 3.0201 | 2.9 | (2,0,2) |
| 29.75 | 3.0032 | 11.1 | (2,1,3) |
| 29.79 | 2.9991 | 6.1 | (2,2,0) |
| 29.93 | 2.9852 | 6.2 | (1,-1,-2) |
| 29.93 | 2.9852 | 6.2 | (1,-1,2) |
| 30.09 | 2.9699 | 9.7 | (2,1,-1) |
| 31.24 | 2.8634 | 4.2 | (2,0,-1) |
| 31.24 | 2.8634 | 4.2 | (0,2,-1) |
| 34.73 | 2.5834 | 5.0 | (2,0,3) |
| 35.81 | 2.5073 | 2.1 | (3,2,2) |
| 35.81 | 2.5073 | 2.1 | (2,3,2) |
| 35.89 | 2.5021 | 5.9 | (2,-1,0) |
| 35.90 | 2.5016 | 8.0 | (3,1,1) |
| 35.90 | 2.5016 | 8.0 | (1,3,1) |
| 36.29 | 2.4752 | 12.0 | (2,-1,1) |
| 36.36 | 2.4708 | 17.1 | (3,2,1) |
Energy Properties
Formation Energy/atom
-1.16149
eV/atom
Energy/atom
-46.19979
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-46.1998
eV/atom
Volume/atom
17.33
ų
c/a Ratio
1.3722
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0029
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.643
Element Family
N/A
Solute Fraction
0.357
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.577
Family
Pt-rich Multi-Component
Matrix Element
Pt · 0.643
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293739
Reference Citation
The crystal structure and related material properties of Th2(AlPt3)3 were obtained from the Materials Project database (MP-ID: mp-3293739, 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_Th2(AlPt3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68065423
_cell_length_b 7.68065319
_cell_length_c 10.53911115
_cell_angle_alpha 67.98548917
_cell_angle_beta 67.98550164
_cell_angle_gamma 59.95065756
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2(AlPt3)3
_chemical_formula_sum 'Th4 Al6 Pt18'
_cell_volume 485.16983591
_cell_formula_units_Z 2
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 0.24458859 0.41690489 0.25037136 1.0
Th Th1 1 0.75541141 0.58309511 0.74962864 1.0
Th Th2 1 0.41690489 0.24458859 0.75037136 1.0
Th Th3 1 0.58309511 0.75541141 0.24962864 1.0
Al Al4 1 0.17652862 0.64985393 0.49964144 1.0
Al Al5 1 0.64985393 0.17652862 0.99964144 1.0
Al Al6 1 0.00000000 0.50000000 0.00000000 1.0
Al Al7 1 0.82347138 0.35014607 0.50035856 1.0
Al Al8 1 0.35014607 0.82347138 0.00035856 1.0
Al Al9 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt10 1 0.13483581 0.86516419 0.25000000 1.0
Pt Pt11 1 0.34976067 0.52904150 0.92974123 1.0
Pt Pt12 1 0.69842496 0.85644126 0.93094372 1.0
Pt Pt13 1 0.69873876 0.08651838 0.24822503 1.0
Pt Pt14 1 0.85644126 0.69842496 0.43094372 1.0
Pt Pt15 1 0.97601779 0.81335269 0.07389936 1.0
Pt Pt16 1 0.30157504 0.14355874 0.06905628 1.0
Pt Pt17 1 0.65023933 0.47095850 0.07025877 1.0
Pt Pt18 1 0.91348162 0.30126124 0.25177497 1.0
Pt Pt19 1 0.08651838 0.69873876 0.74822503 1.0
Pt Pt20 1 0.81335269 0.97601779 0.57389936 1.0
Pt Pt21 1 0.52904150 0.34976067 0.42974123 1.0
Pt Pt22 1 0.14355874 0.30157504 0.56905628 1.0
Pt Pt23 1 0.30126124 0.91348162 0.75177497 1.0
Pt Pt24 1 0.02398221 0.18664731 0.92610064 1.0
Pt Pt25 1 0.86516419 0.13483581 0.75000000 1.0
Pt Pt26 1 0.47095850 0.65023933 0.57025877 1.0
Pt Pt27 1 0.18664731 0.02398221 0.42610064 1.0
