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B4TeC12

Alexandria ALEX

Alex-ID: agm071336799 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
B4TeC12
Alex-ID
agm071336799
Elements
3
Sites
34
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.24
ų
Cell a
10.1131
Å
Cell b
10.1131
Å
Cell c
5.2951
Å
α angle
75.31
°
β angle
75.31
°
γ angle
30.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B4TeC12
B
8.00 · 23.5%
Te
2.00 · 5.9%
C
24.00 · 70.6%

Energy & Stability

Energy above hull
0.6885
eV/atom
Formation energy
0.6585
eV/atom
Corrected total energy
-258.6862
eV
Raw total energy
-258.6862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1392
eV
DOS at Fermi level
5.4160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_286_spg141

Decomposition

C Te B4C

Computed at

2024-08-05 11:36:51.609733

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: agm071336799).

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 agm071336799
data_agm071336799
_cell_length_a     10.11311
_cell_length_b     10.11311
_cell_length_c     5.29513
_cell_angle_alpha  75.31051
_cell_angle_beta   75.31051
_cell_angle_gamma  30.63344
_cell_volume       266.23983
_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
  B1 B 0.80287 0.19713 0.00000 1.00000
  B2 B 0.19713 0.80287 0.00000 1.00000
  B3 B 0.20167 0.79833 0.50000 1.00000
  B4 B 0.79833 0.20167 0.50000 1.00000
  B5 B 0.50416 0.96981 0.26084 1.00000
  B6 B 0.49584 0.03019 0.73916 1.00000
  B7 B 0.03019 0.49584 0.73916 1.00000
  B8 B 0.96981 0.50416 0.26084 1.00000
  Te1 Te 0.36318 0.36318 0.84215 1.00000
  Te2 Te 0.63682 0.63682 0.15785 1.00000
  C1 C 0.67233 0.08798 0.37163 1.00000
  C2 C 0.32767 0.91202 0.62837 1.00000
  C3 C 0.08798 0.67233 0.37163 1.00000
  C4 C 0.91202 0.32767 0.62837 1.00000
  C5 C 0.12768 0.12768 0.41107 1.00000
  C6 C 0.87232 0.87232 0.58893 1.00000
  C7 C 0.13226 0.13226 0.82917 1.00000
  C8 C 0.86774 0.86774 0.17083 1.00000
  C9 C 0.45251 0.18817 0.49518 1.00000
  C10 C 0.54749 0.81183 0.50482 1.00000
  C11 C 0.18817 0.45251 0.49518 1.00000
  C12 C 0.81183 0.54749 0.50482 1.00000
  C13 C 0.06405 0.06405 0.31486 1.00000
  C14 C 0.93595 0.93595 0.68514 1.00000
  C15 C 0.06568 0.06568 0.04956 1.00000
  C16 C 0.93432 0.93432 0.95044 1.00000
  C17 C 0.61858 0.29623 0.28897 1.00000
  C18 C 0.38142 0.70377 0.71103 1.00000
  C19 C 0.29623 0.61858 0.28897 1.00000
  C20 C 0.70377 0.38142 0.71103 1.00000
  C21 C 0.20544 0.20544 0.19622 1.00000
  C22 C 0.79456 0.79456 0.80378 1.00000
  C23 C 0.20878 0.20878 0.88614 1.00000
  C24 C 0.79122 0.79122 0.11386 1.00000
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