Basic Information
Formula
Th2Re2C3
MP-ID
mp-3295370
Elements
3
Sites
14
Density
13.1054
g/cm³
Volume
221.11
ų
Cell a
3.3637
Å
Cell b
5.4411
Å
Cell c
12.0810
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 14.66 | 6.0405 | 1.4 | (0,0,2) |
| 21.99 | 4.0428 | 3.0 | (0,1,2) |
| 27.53 | 3.2404 | 3.3 | (1,0,1) |
| 27.56 | 3.2369 | 23.3 | (0,1,3) |
| 29.58 | 3.0202 | 20.8 | (0,0,4) |
| 31.26 | 2.8611 | 39.7 | (1,1,0) |
| 32.15 | 2.7841 | 100.0 | (1,1,1) |
| 32.92 | 2.7206 | 20.1 | (0,2,0) |
| 33.77 | 2.6541 | 52.4 | (0,2,1) |
| 33.95 | 2.6407 | 77.2 | (0,1,4) |
| 34.75 | 2.5816 | 64.4 | (1,0,3) |
| 38.60 | 2.3324 | 42.8 | (1,1,3) |
| 39.99 | 2.2543 | 16.4 | (0,2,3) |
| 40.87 | 2.2083 | 4.2 | (0,1,5) |
| 43.43 | 2.0836 | 1.3 | (1,2,1) |
| 43.57 | 2.0771 | 8.5 | (1,1,4) |
| 44.84 | 2.0214 | 3.5 | (0,2,4) |
| 45.43 | 1.9964 | 4.3 | (1,2,2) |
| 46.26 | 1.9624 | 12.5 | (1,0,5) |
| 48.19 | 1.8884 | 5.1 | (0,1,6) |
| 48.62 | 1.8727 | 9.6 | (1,2,3) |
| 49.37 | 1.8460 | 1.4 | (1,1,5) |
| 50.52 | 1.8066 | 2.0 | (0,2,5) |
| 52.84 | 1.7326 | 48.1 | (1,2,4) |
Energy Properties
Formation Energy/atom
-0.38270
eV/atom
Energy/atom
-40.61319
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.6132
eV/atom
Volume/atom
15.79
ų
c/a Ratio
3.5916
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
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
C · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.429
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
C-rich Multi-Component
Matrix Element
C · 0.429
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295370
Reference Citation
The crystal structure and related material properties of Th2Re2C3 were obtained from the Materials Project database (MP-ID: mp-3295370, 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_Th2Re2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36369320
_cell_length_b 5.44110579
_cell_length_c 12.08096964
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Re2C3
_chemical_formula_sum 'Th4 Re4 C6'
_cell_volume 221.10845026
_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 0.50000000 0.83912249 0.15972600 1.0
Th Th1 1 0.00000000 0.33912249 0.34027400 1.0
Th Th2 1 0.00000000 0.66087751 0.65972600 1.0
Th Th3 1 0.50000000 0.16087751 0.84027400 1.0
Re Re4 1 0.50000000 0.82498906 0.42875957 1.0
Re Re5 1 0.00000000 0.32498906 0.07124043 1.0
Re Re6 1 0.50000000 0.17501094 0.57124043 1.0
Re Re7 1 0.00000000 0.67501094 0.92875957 1.0
C C8 1 0.00000000 0.16612836 0.67254979 1.0
C C9 1 0.50000000 0.66612836 0.82745021 1.0
C C10 1 0.00000000 0.83387164 0.32745021 1.0
C C11 1 0.00000000 0.00000000 0.00000000 1.0
C C12 1 0.50000000 0.33387164 0.17254979 1.0
C C13 1 0.50000000 0.50000000 0.50000000 1.0
