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BaC

Alexandria ALEX

Alex-ID: agm004449461 · Space group: Pm-3n (#223)

Basic Information

Formula
BaC
Alex-ID
agm004449461
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
511.15
ų
Cell a
7.9956
Å
Cell b
7.9956
Å
Cell c
7.9956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaC
Ba
6.00 · 50.0%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
1.6648
eV/atom
Formation energy
1.6219
eV/atom
Corrected total energy
-47.4172
eV
Raw total energy
-47.4172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8906
Total magnetisation
12.0088
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

BaC6 Ba

Computed at

2022-05-29 15:55:38.434568

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: agm004449461).

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 agm004449461
data_agm004449461
_cell_length_a     7.99559
_cell_length_b     7.99559
_cell_length_c     7.99559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       511.15375
_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
  Ba1 Ba 0.25000 0.00000 0.50000 1.00000
  Ba2 Ba 0.75000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.50000 0.25000 1.00000
  Ba4 Ba 0.00000 0.50000 0.75000 1.00000
  Ba5 Ba 0.50000 0.25000 0.00000 1.00000
  Ba6 Ba 0.50000 0.75000 0.00000 1.00000
  C1 C 0.25000 0.50000 0.00000 1.00000
  C2 C 0.75000 0.50000 0.00000 1.00000
  C3 C 0.50000 0.00000 0.25000 1.00000
  C4 C 0.50000 0.00000 0.75000 1.00000
  C5 C 0.00000 0.25000 0.50000 1.00000
  C6 C 0.00000 0.75000 0.50000 1.00000
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