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Ba5C3

Alexandria ALEX

Alex-ID: agm005490748 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba5C3
Alex-ID
agm005490748
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
251.69
ų
Cell a
3.6464
Å
Cell b
3.6464
Å
Cell c
18.9298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5C3
Ba
5.00 · 62.5%
C
3.00 · 37.5%

Energy & Stability

Energy above hull
0.9814
eV/atom
Formation energy
0.9492
eV/atom
Corrected total energy
-29.6922
eV
Raw total energy
-29.6922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.0664
Total magnetisation
1.3744
μB

Additional Information

Prototype ID

A3B5_154_spg123

Decomposition

BaC6 Ba

Computed at

2023-03-18 10:05:11.235041

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: agm005490748).

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 agm005490748
data_agm005490748
_cell_length_a     3.64636
_cell_length_b     3.64636
_cell_length_c     18.92985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.68976
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.17904 1.00000
  Ba3 Ba 0.00000 0.00000 0.82096 1.00000
  Ba4 Ba 0.50000 0.50000 0.41642 1.00000
  Ba5 Ba 0.50000 0.50000 0.58358 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.10675 1.00000
  C3 C 0.50000 0.50000 0.89325 1.00000
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