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Th(BC3)4

Alexandria ALEX

Alex-ID: agm071336765 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Th(BC3)4
Alex-ID
agm071336765
Elements
3
Sites
34
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
253.80
ų
Cell a
9.8604
Å
Cell b
9.8604
Å
Cell c
9.8604
Å
α angle
148.98
°
β angle
148.98
°
γ angle
44.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(BC3)4
Th
2.00 · 5.9%
B
8.00 · 23.5%
C
24.00 · 70.6%

Energy & Stability

Energy above hull
0.5429
eV/atom
Formation energy
0.3607
eV/atom
Corrected total energy
-277.3743
eV
Raw total energy
-277.3743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_286_spg141

Decomposition

ThB4 C

Computed at

2024-08-05 11:32:54.583102

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: agm071336765).

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 agm071336765
data_agm071336765
_cell_length_a     9.86039
_cell_length_b     9.86039
_cell_length_c     9.86039
_cell_angle_alpha  148.98333
_cell_angle_beta   148.98333
_cell_angle_gamma  44.43585
_cell_volume       253.79911
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.75000 0.25000 0.50000 1.00000
  B1 B 0.87500 0.41755 0.04255 1.00000
  B2 B 0.87500 0.83245 0.45745 1.00000
  B3 B 0.37500 0.83245 0.95745 1.00000
  B4 B 0.37500 0.41755 0.54255 1.00000
  B5 B 0.58245 0.12500 0.95745 1.00000
  B6 B 0.16755 0.12500 0.54255 1.00000
  B7 B 0.16755 0.62500 0.04255 1.00000
  B8 B 0.58245 0.62500 0.45745 1.00000
  C1 C 0.50354 0.29084 0.78730 1.00000
  C2 C 0.24646 0.95916 0.71270 1.00000
  C3 C 0.50354 0.71624 0.21270 1.00000
  C4 C 0.24646 0.53376 0.28730 1.00000
  C5 C 0.46624 0.75354 0.71270 1.00000
  C6 C 0.28376 0.49646 0.78730 1.00000
  C7 C 0.04084 0.75354 0.28730 1.00000
  C8 C 0.70916 0.49646 0.21270 1.00000
  C9 C 0.43581 0.07366 0.63785 1.00000
  C10 C 0.31419 0.17634 0.86215 1.00000
  C11 C 0.43581 0.79795 0.36215 1.00000
  C12 C 0.31419 0.45205 0.13785 1.00000
  C13 C 0.54795 0.68581 0.86215 1.00000
  C14 C 0.20205 0.56419 0.63785 1.00000
  C15 C 0.82366 0.68581 0.13785 1.00000
  C16 C 0.92634 0.56419 0.36215 1.00000
  C17 C 0.58089 0.23362 0.65274 1.00000
  C18 C 0.16911 0.01638 0.84726 1.00000
  C19 C 0.58089 0.92815 0.34726 1.00000
  C20 C 0.16911 0.32185 0.15274 1.00000
  C21 C 0.67815 0.83089 0.84726 1.00000
  C22 C 0.07185 0.41911 0.65274 1.00000
  C23 C 0.98362 0.83089 0.15274 1.00000
  C24 C 0.76638 0.41911 0.34726 1.00000
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