Basic Information
Formula
Th3B2C3
MP-ID
mp-3182
Elements
3
Sites
8
Density
9.6809
g/cm³
Volume
129.29
ų
Cell a
3.7397
Å
Cell b
3.7918
Å
Cell c
9.3735
Å
α Angle
90.00
°
β Angle
103.41
°
γ Angle
90.00
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 9.70 | 9.1179 | 10.0 | (0,0,1) |
| 19.47 | 4.5589 | 7.9 | (0,0,2) |
| 23.46 | 3.7918 | 11.4 | (0,1,0) |
| 24.15 | 3.6858 | 2.0 | (1,0,-1) |
| 25.44 | 3.5011 | 57.1 | (0,1,1) |
| 27.60 | 3.2323 | 68.8 | (1,0,-2) |
| 28.45 | 3.1376 | 78.1 | (1,0,1) |
| 29.39 | 3.0393 | 66.8 | (0,0,3) |
| 30.67 | 2.9152 | 100.0 | (0,1,2) |
| 33.76 | 2.6549 | 10.4 | (1,0,-3) |
| 33.92 | 2.6429 | 85.1 | (1,1,-1) |
| 34.16 | 2.6250 | 44.4 | (1,1,0) |
| 34.94 | 2.5679 | 1.5 | (1,0,2) |
| 36.53 | 2.4599 | 7.5 | (1,1,-2) |
| 37.20 | 2.4173 | 10.3 | (1,1,1) |
| 37.94 | 2.3715 | 4.5 | (0,1,3) |
| 39.53 | 2.2795 | 11.0 | (0,0,4) |
| 41.52 | 2.1748 | 4.1 | (1,1,-3) |
| 41.59 | 2.1714 | 3.6 | (1,0,-4) |
| 42.52 | 2.1262 | 15.1 | (1,1,2) |
| 42.98 | 2.1045 | 1.6 | (1,0,3) |
| 46.48 | 1.9536 | 1.4 | (0,1,4) |
| 47.99 | 1.8959 | 24.3 | (0,2,0) |
| 48.30 | 1.8843 | 43.1 | (1,1,-4) |
Energy Properties
Formation Energy/atom
-0.54634
eV/atom
Energy/atom
-33.66637
eV/atom
Energy above Hull
0.0016
eV/atom
Uncorrected Energy
-33.6664
eV/atom
Volume/atom
16.16
ų
c/a Ratio
2.5065
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 0.375
Element Family
N/A
Solute Fraction
0.625
Interstitial Fraction
0.625
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.449
Family
Th-rich Multi-Component
Matrix Element
Th · 0.375
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3182
Reference Citation
The crystal structure and related material properties of Th3B2C3 were obtained from the Materials Project database (MP-ID: mp-3182, 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_Th3B2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73969215
_cell_length_b 3.79175186
_cell_length_c 9.37348436
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.41095520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3B2C3
_chemical_formula_sum 'Th3 B2 C3'
_cell_volume 129.29145466
_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
Th Th1 1 0.31849769 0.50000000 0.69784558 1.0
Th Th2 1 0.68150231 0.50000000 0.30215442 1.0
B B3 1 0.69907607 0.00000000 0.56006090 1.0
B B4 1 0.30092393 0.00000000 0.43993910 1.0
C C5 1 0.50000000 0.50000000 -0.00000000 1.0
C C6 1 0.83895501 0.00000000 0.72433006 1.0
C C7 1 0.16104499 0.00000000 0.27566994 1.0
