ThO2
弹性数据 ELAMP-ID: mp-643 · Space group: Fm-3m (#225)
Basic Information
Formula
ThO2
MP-ID
mp-643
Elements
2
Sites
3
Density
9.9813
g/cm³
Volume
43.93
ų
Cell a
3.9605
Å
Cell b
3.9605
Å
Cell c
3.9605
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 27.58 | 3.2337 | 33.3 | (0,1,0) |
| 27.58 | 3.2337 | 100.0 | (1,0,0) |
| 31.96 | 2.8005 | 32.8 | (1,0,1) |
| 31.96 | 2.8005 | 16.4 | (1,1,0) |
| 45.82 | 1.9802 | 11.2 | (1,-1,0) |
| 45.82 | 1.9802 | 55.9 | (2,1,1) |
| 54.32 | 1.6888 | 10.6 | (1,-1,1) |
| 54.32 | 1.6888 | 37.2 | (2,0,1) |
| 54.32 | 1.6888 | 16.0 | (2,2,1) |
| 56.95 | 1.6169 | 3.6 | (0,2,0) |
| 56.95 | 1.6169 | 10.8 | (2,0,0) |
| 66.81 | 1.4002 | 7.1 | (2,0,2) |
| 66.81 | 1.4002 | 3.6 | (2,2,0) |
| 73.73 | 1.2850 | 2.2 | (1,-2,0) |
| 73.73 | 1.2850 | 11.0 | (2,-1,0) |
| 73.73 | 1.2850 | 13.2 | (2,0,-1) |
| 75.98 | 1.2524 | 3.3 | (2,-1,1) |
| 75.98 | 1.2524 | 6.5 | (1,-1,2) |
| 75.98 | 1.2524 | 6.5 | (3,1,2) |
| 75.98 | 1.2524 | 3.3 | (3,2,1) |
| 84.80 | 1.1433 | 3.7 | (1,-2,1) |
| 84.80 | 1.1433 | 7.5 | (3,0,1) |
| 84.80 | 1.1433 | 5.6 | (1,3,0) |
| 84.80 | 1.1433 | 5.6 | (3,3,2) |
Energy Properties
Formation Energy/atom
-4.36779
eV/atom
Energy/atom
-10.13772
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.7057
eV/atom
Volume/atom
14.64
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
4.418
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
188.295
GPa
GVRH
91.197
GPa
Young's Modulus E
235.561
GPa
Poisson Ratio ν
0.291
Pugh Ratio K/G
2.065
Vickers Hardness Est.
9.001
GPa
Ductility
Brittle
Anisotropy
0.325
Lame λ
127.497
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3250
Homogeneous Poisson ν
0.2910
Homogeneity
0.2910
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-643
Reference Citation
The crystal structure and related material properties of ThO2 were obtained from the Materials Project database (MP-ID: mp-643, 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_ThO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96047591
_cell_length_b 3.96047629
_cell_length_c 3.96047634
_cell_angle_alpha 59.99999961
_cell_angle_beta 59.99999637
_cell_angle_gamma 60.00001069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThO2
_chemical_formula_sum 'Th1 O2'
_cell_volume 43.92656474
_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
O O1 1 0.25000000 0.25000000 0.25000000 1.0
O O2 1 0.75000000 0.75000000 0.75000000 1.0
