Th2Cu
Traditional Materials TRAMP-ID: mp-1034 · Space group: I4/mcm (#140)
Basic Information
Formula
Th2Cu
MP-ID
mp-1034
Elements
2
Sites
6
Density
11.4181
g/cm³
Volume
153.46
ų
Cell a
5.7457
Å
Cell b
5.9129
Å
Cell c
5.9129
Å
α Angle
76.35
°
β Angle
60.93
°
γ Angle
60.93
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
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 |
|---|---|---|---|
| 17.16 | 5.1681 | 2.7 | (0,1,0) |
| 17.16 | 5.1681 | 2.7 | (0,0,1) |
| 24.36 | 3.6544 | 12.8 | (0,1,1) |
| 31.13 | 2.8729 | 31.5 | (2,1,1) |
| 31.49 | 2.8411 | 100.0 | (1,2,0) |
| 31.49 | 2.8411 | 100.0 | (1,-1,1) |
| 34.72 | 2.5841 | 4.1 | (0,2,0) |
| 34.72 | 2.5841 | 4.1 | (0,0,2) |
| 35.76 | 2.5110 | 5.9 | (2,2,1) |
| 35.76 | 2.5110 | 17.6 | (2,1,2) |
| 38.97 | 2.3112 | 45.6 | (0,2,1) |
| 39.92 | 2.2585 | 16.2 | (2,2,2) |
| 39.92 | 2.2585 | 16.2 | (2,0,2) |
| 49.91 | 1.8272 | 5.3 | (0,2,2) |
| 50.69 | 1.8008 | 3.3 | (2,3,0) |
| 50.69 | 1.8008 | 8.4 | (2,2,3) |
| 50.69 | 1.8008 | 1.7 | (2,0,-1) |
| 53.17 | 1.7227 | 7.2 | (0,3,0) |
| 53.17 | 1.7227 | 7.2 | (0,0,3) |
| 54.15 | 1.6939 | 13.0 | (1,3,-1) |
| 54.15 | 1.6939 | 21.7 | (1,2,3) |
| 55.62 | 1.6525 | 20.8 | (3,3,2) |
| 55.62 | 1.6525 | 20.8 | (3,1,3) |
| 56.29 | 1.6343 | 6.0 | (0,3,1) |
Energy Properties
Formation Energy/atom
-0.09557
eV/atom
Energy/atom
-6.40454
eV/atom
Energy above Hull
0.0051
eV/atom
Uncorrected Energy
-52.6814
eV/atom
Volume/atom
25.58
ų
c/a Ratio
1.0291
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0002
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.699
Family
Binary Alloy
Matrix Element
Th · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1034
Reference Citation
The crystal structure and related material properties of Th2Cu were obtained from the Materials Project database (MP-ID: mp-1034, 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_Th2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74573533
_cell_length_b 5.91292154
_cell_length_c 5.91292035
_cell_angle_alpha 76.34572969
_cell_angle_beta 60.93098743
_cell_angle_gamma 60.93098133
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Cu
_chemical_formula_sum 'Th4 Cu2'
_cell_volume 153.46435029
_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 0.16113955 0.50000000 0.17772291 1.0
Th Th1 1 0.33886045 0.82227709 0.50000000 1.0
Th Th2 1 0.66113955 0.17772291 0.50000000 1.0
Th Th3 1 0.83886045 0.50000000 0.82227709 1.0
Cu Cu4 1 0.25000000 -0.00000000 -0.00000000 1.0
Cu Cu5 1 0.75000000 -0.00000000 -0.00000000 1.0
