ThC
传统材料 TRAMP-ID: mp-998901 · Space group: Pm-3m (#221)
Basic Information
Formula
ThC
MP-ID
mp-998901
Elements
2
Sites
2
Density
12.4490
g/cm³
Volume
32.55
ų
Cell a
3.1930
Å
Cell b
3.1930
Å
Cell c
3.1930
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.94 | 3.1930 | 100.0 | (1,0,0) |
| 39.93 | 2.2578 | 95.9 | (1,1,0) |
| 49.44 | 1.8435 | 29.7 | (1,1,1) |
| 57.75 | 1.5965 | 16.5 | (2,0,0) |
| 65.35 | 1.4280 | 39.8 | (2,1,0) |
| 72.51 | 1.3035 | 33.8 | (2,1,1) |
| 86.14 | 1.1289 | 11.1 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.21349
eV/atom
Energy/atom
-41.49775
eV/atom
Energy above Hull
0.6442
eV/atom
Uncorrected Energy
-7.9524
eV/atom
Volume/atom
16.28
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
134.244
GPa
GVRH
-222.387
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-0.604
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-4.802
Lame λ
282.502
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Th · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998901
Reference Citation
The crystal structure and related material properties of ThC were obtained from the Materials Project database (MP-ID: mp-998901, 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_ThC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19298500
_cell_length_b 3.19298500
_cell_length_c 3.19298500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThC
_chemical_formula_sum 'Th1 C1'
_cell_volume 32.55297127
_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
C C1 1 0.50000000 0.50000000 0.50000000 1.0
