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BaCN

Alexandria ALEX

Alex-ID: agm005666355 · Space group: C2/m (#12)

Basic Information

Formula
BaCN
Alex-ID
agm005666355
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.57
ų
Cell a
4.6091
Å
Cell b
4.8587
Å
Cell c
6.8384
Å
α angle
73.68
°
β angle
70.31
°
γ angle
61.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCN
Ba
2.00 · 33.3%
C
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-0.5213
eV/atom
Corrected total energy
-41.3263
eV
Raw total energy
-41.3263
eV

Electronic Structure

Indirect band gap
0.4781
eV
Direct band gap
0.6452
eV
DOS at Fermi level
-0.0965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10804_spg12

Decomposition

BaC6 BaCN2 Ba

Computed at

2023-06-17 03:11:03.655217

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: agm005666355).

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 agm005666355
data_agm005666355
_cell_length_a     4.60911
_cell_length_b     4.85866
_cell_length_c     6.83838
_cell_angle_alpha  73.68286
_cell_angle_beta   70.30560
_cell_angle_gamma  61.68493
_cell_volume       125.56814
_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 0.24950 0.77482 0.72619 1.00000
  Ba2 Ba 0.75050 0.22518 0.27381 1.00000
  C1 C 0.51107 0.07429 0.90356 1.00000
  C2 C 0.48893 0.92571 0.09644 1.00000
  N1 N 0.41456 0.86583 0.30506 1.00000
  N2 N 0.58544 0.13417 0.69494 1.00000
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