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Ge(BC3)4

Alexandria ALEX

Alex-ID: agm071336780 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Ge(BC3)4
Alex-ID
agm071336780
Elements
3
Sites
34
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
252.70
ų
Cell a
10.0998
Å
Cell b
10.0998
Å
Cell c
10.0998
Å
α angle
150.27
°
β angle
150.27
°
γ angle
42.54
°

Composition

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

Energy & Stability

Energy above hull
0.6369
eV/atom
Formation energy
0.6069
eV/atom
Corrected total energy
-263.3935
eV
Raw total energy
-263.3935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
4.4823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_286_spg141

Decomposition

B4C Ge C

Computed at

2024-08-05 11:14:32.907293

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: agm071336780).

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 agm071336780
data_agm071336780
_cell_length_a     10.09981
_cell_length_b     10.09981
_cell_length_c     10.09981
_cell_angle_alpha  150.27224
_cell_angle_beta   150.27224
_cell_angle_gamma  42.54193
_cell_volume       252.70406
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  B1 B 0.87500 0.42489 0.04989 1.00000
  B2 B 0.87500 0.82511 0.45011 1.00000
  B3 B 0.37500 0.82511 0.95011 1.00000
  B4 B 0.37500 0.42489 0.54989 1.00000
  B5 B 0.57511 0.12500 0.95011 1.00000
  B6 B 0.17489 0.12500 0.54989 1.00000
  B7 B 0.17489 0.62500 0.04989 1.00000
  B8 B 0.57511 0.62500 0.45011 1.00000
  C1 C 0.50425 0.29166 0.78742 1.00000
  C2 C 0.24575 0.95834 0.71258 1.00000
  C3 C 0.50425 0.71683 0.21258 1.00000
  C4 C 0.24575 0.53317 0.28742 1.00000
  C5 C 0.46683 0.75425 0.71258 1.00000
  C6 C 0.28317 0.49575 0.78742 1.00000
  C7 C 0.04166 0.75425 0.28742 1.00000
  C8 C 0.70834 0.49575 0.21258 1.00000
  C9 C 0.43906 0.07416 0.63510 1.00000
  C10 C 0.31094 0.17584 0.86490 1.00000
  C11 C 0.43906 0.80395 0.36490 1.00000
  C12 C 0.31094 0.44605 0.13510 1.00000
  C13 C 0.55395 0.68906 0.86490 1.00000
  C14 C 0.19605 0.56094 0.63510 1.00000
  C15 C 0.82416 0.68906 0.13510 1.00000
  C16 C 0.92584 0.56094 0.36490 1.00000
  C17 C 0.58066 0.23743 0.65676 1.00000
  C18 C 0.16934 0.01257 0.84324 1.00000
  C19 C 0.58066 0.92390 0.34324 1.00000
  C20 C 0.16934 0.32610 0.15676 1.00000
  C21 C 0.67390 0.83066 0.84324 1.00000
  C22 C 0.07610 0.41934 0.65676 1.00000
  C23 C 0.98743 0.83066 0.15676 1.00000
  C24 C 0.76257 0.41934 0.34324 1.00000
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