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BaCr

Alexandria ALEX

Alex-ID: agm005434316 · Space group: Cm (#8)

Basic Information

Formula
BaCr
Alex-ID
agm005434316
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
209.20
ų
Cell a
6.6216
Å
Cell b
6.6216
Å
Cell c
8.0439
Å
α angle
82.57
°
β angle
82.57
°
γ angle
36.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCr
Ba
3.00 · 50.0%
Cr
3.00 · 50.0%

Energy & Stability

Energy above hull
0.7033
eV/atom
Formation energy
0.7033
eV/atom
Corrected total energy
-30.4183
eV
Raw total energy
-30.4183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
5.3210
Total magnetisation
0.2614
μB

Additional Information

Prototype ID

AB_1584_spg8

Decomposition

Cr Ba

Computed at

2023-03-20 17:49:50.696309

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: agm005434316).

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 agm005434316
data_agm005434316
_cell_length_a     6.62156
_cell_length_b     6.62156
_cell_length_c     8.04388
_cell_angle_alpha  82.56647
_cell_angle_beta   82.56647
_cell_angle_gamma  36.78078
_cell_volume       209.20006
_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 0.10091 0.10091 0.94190 1.00000
  Ba2 Ba 0.33041 0.33041 0.24103 1.00000
  Ba3 Ba 0.38743 0.38743 0.66893 1.00000
  Cr1 Cr 0.66405 0.66405 0.53312 1.00000
  Cr2 Cr 0.08031 0.08031 0.46241 1.00000
  Cr3 Cr 0.60356 0.60356 0.31928 1.00000
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