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BaCr2

Alexandria ALEX

Alex-ID: agm005437663 · Space group: Cmcm (#63)

Basic Information

Formula
BaCr2
Alex-ID
agm005437663
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
176.87
ų
Cell a
9.9533
Å
Cell b
9.9533
Å
Cell c
4.2985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCr2
Ba
2.00 · 33.3%
Cr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5709
eV/atom
Formation energy
0.5709
eV/atom
Corrected total energy
-38.9138
eV
Raw total energy
-38.9138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
5.3060
Total magnetisation
0.6315
μB

Additional Information

Prototype ID

AB2_3105_spg63

Decomposition

Cr Ba

Computed at

2023-03-20 16:53:20.485976

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: agm005437663).

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 agm005437663
data_agm005437663
_cell_length_a     9.95331
_cell_length_b     9.95331
_cell_length_c     4.29854
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.46010
_cell_volume       176.86682
_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 0.60477 0.39523 0.75000 1.00000
  Ba2 Ba 0.39523 0.60477 0.25000 1.00000
  Cr1 Cr 0.80883 0.19117 0.75000 1.00000
  Cr2 Cr 0.24951 0.75049 0.75000 1.00000
  Cr3 Cr 0.75049 0.24951 0.25000 1.00000
  Cr4 Cr 0.19117 0.80883 0.25000 1.00000
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