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Th2BC

Alexandria ALEX

Alex-ID: agm005755555 · Space group: Cmcm (#63)

Basic Information

Formula
Th2BC
Alex-ID
agm005755555
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
151.85
ų
Cell a
3.5710
Å
Cell b
3.8866
Å
Cell c
11.1120
Å
α angle
100.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2BC
Th
4.00 · 50.0%
B
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.2258
eV/atom
Corrected total energy
-63.2989
eV
Raw total energy
-63.2989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.6218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Th3C2 ThB4 Th

Computed at

2023-07-11 19:26:59.301504

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755555).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005755555
data_agm005755555
_cell_length_a     3.57096
_cell_length_b     3.88662
_cell_length_c     11.11202
_cell_angle_alpha  100.07189
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.84670
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.75000 0.69255 0.38510 1.00000
  Th2 Th 0.25000 0.30745 0.61490 1.00000
  Th3 Th 0.75000 0.92822 0.85644 1.00000
  Th4 Th 0.25000 0.07178 0.14356 1.00000
  B1 B 0.25000 0.48076 0.96151 1.00000
  B2 B 0.75000 0.51924 0.03849 1.00000
  C1 C 0.25000 0.19170 0.38340 1.00000
  C2 C 0.75000 0.80830 0.61660 1.00000
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