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Ba4CoN4

Alexandria ALEX

Alex-ID: agm005525005 · Space group: P-1 (#2)

Basic Information

Formula
Ba4CoN4
Alex-ID
agm005525005
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
409.80
ų
Cell a
7.3232
Å
Cell b
6.7861
Å
Cell c
9.6879
Å
α angle
74.49
°
β angle
67.83
°
γ angle
68.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4CoN4
Co
2.00 · 11.1%
Ba
8.00 · 44.4%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1638
eV/atom
Formation energy
-0.4456
eV/atom
Corrected total energy
-101.2696
eV
Raw total energy
-101.2696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1091
eV
DOS at Fermi level
9.3307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_42_spg2

Decomposition

Ba2N Ba8Co6N7 BaN2

Computed at

2023-08-09 11:56:43

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: agm005525005).

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 agm005525005
data_agm005525005
_cell_length_a     7.32315
_cell_length_b     6.78609
_cell_length_c     9.68794
_cell_angle_alpha  74.48939
_cell_angle_beta   67.82865
_cell_angle_gamma  68.36102
_cell_volume       409.80228
_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
  Co1 Co 0.81700 0.81588 0.78579 1.00000
  Co2 Co 0.18300 0.18412 0.21421 1.00000
  Ba1 Ba 0.81014 0.60754 0.15748 1.00000
  Ba2 Ba 0.18986 0.39246 0.84252 1.00000
  Ba3 Ba 0.67934 0.17388 0.03026 1.00000
  Ba4 Ba 0.32066 0.82612 0.96974 1.00000
  Ba5 Ba 0.77176 0.43670 0.64981 1.00000
  Ba6 Ba 0.22824 0.56330 0.35019 1.00000
  Ba7 Ba 0.24273 0.94059 0.55084 1.00000
  Ba8 Ba 0.75727 0.05941 0.44916 1.00000
  N1 N 0.97551 0.72758 0.60271 1.00000
  N2 N 0.02449 0.27242 0.39729 1.00000
  N3 N 0.99125 0.84583 0.86327 1.00000
  N4 N 0.00875 0.15417 0.13673 1.00000
  N5 N 0.74297 0.58053 0.90008 1.00000
  N6 N 0.25703 0.41947 0.09992 1.00000
  N7 N 0.38938 0.94780 0.23144 1.00000
  N8 N 0.61062 0.05220 0.76856 1.00000
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