ThCo
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-30564 · Space group: Cmcm (#63)
Basic Information
Formula
ThCo
MP-ID
mp-30564
Elements
2
Sites
4
Density
11.8481
g/cm³
Volume
81.56
ų
Cell a
3.6841
Å
Cell b
3.9575
Å
Cell c
5.8897
Å
α Angle
90.00
°
β Angle
108.23
°
γ Angle
90.00
°
Space Group
Cmcm
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 |
|---|---|---|---|
| 25.45 | 3.4993 | 42.6 | (1,0,0) |
| 27.61 | 3.2308 | 100.0 | (0,1,1) |
| 32.00 | 2.7971 | 87.3 | (0,0,2) |
| 34.21 | 2.6214 | 84.8 | (1,1,0) |
| 34.21 | 2.6214 | 84.8 | (1,1,-1) |
| 34.21 | 2.6209 | 30.2 | (1,0,1) |
| 34.21 | 2.6209 | 30.2 | (1,0,-2) |
| 39.45 | 2.2842 | 10.8 | (0,1,2) |
| 41.32 | 2.1852 | 49.5 | (1,1,1) |
| 41.32 | 2.1852 | 49.5 | (1,1,-2) |
| 45.86 | 1.9787 | 38.9 | (0,2,0) |
| 47.54 | 1.9125 | 1.6 | (1,0,2) |
| 47.54 | 1.9125 | 1.6 | (1,0,-3) |
| 49.48 | 1.8420 | 31.1 | (2,0,-1) |
| 53.18 | 1.7224 | 12.9 | (1,2,0) |
| 53.19 | 1.7220 | 19.0 | (1,1,2) |
| 53.19 | 1.7220 | 19.0 | (1,1,-3) |
| 54.39 | 1.6869 | 22.9 | (0,1,3) |
| 57.01 | 1.6154 | 34.4 | (0,2,2) |
| 57.60 | 1.6002 | 14.3 | (2,1,0) |
| 57.60 | 1.6002 | 14.3 | (2,1,-2) |
| 58.44 | 1.5792 | 27.2 | (1,2,1) |
| 60.15 | 1.5384 | 14.6 | (2,0,1) |
| 60.15 | 1.5384 | 14.6 | (2,0,-3) |
Energy Properties
Formation Energy/atom
-0.18954
eV/atom
Energy/atom
-43.54428
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.5443
eV/atom
Volume/atom
20.39
ų
c/a Ratio
1.5987
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
101.930
GPa
GVRH
22.233
GPa
Young's Modulus E
62.178
GPa
Poisson Ratio ν
0.398
Pugh Ratio K/G
4.585
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
4.229
Lame λ
87.108
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.624
Family
Binary Alloy
Matrix Element
Th · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.2290
Homogeneous Poisson ν
0.3980
Debye Temperature
287.6
K
Sound Velocity
1,550.3
m/s
Homogeneity
0.3980
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30564
Reference Citation
The crystal structure and related material properties of ThCo were obtained from the Materials Project database (MP-ID: mp-30564, 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_ThCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68406937
_cell_length_b 3.95744871
_cell_length_c 5.88966732
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.22544326
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThCo
_chemical_formula_sum 'Th2 Co2'
_cell_volume 81.56075390
_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 0.86782710 0.25000000 0.73565520 1.0
Th Th1 1 0.13217290 0.75000000 0.26434480 1.0
Co Co2 1 0.59159160 0.25000000 0.18318320 1.0
Co Co3 1 0.40840840 0.75000000 0.81681680 1.0
