Navigation

HEAS Data Platform · Materials Science Database

Ba2Cr

Alexandria ALEX

Alex-ID: agm005439929 · Space group: Immm (#71)

Basic Information

Formula
Ba2Cr
Alex-ID
agm005439929
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
245.61
ų
Cell a
9.6167
Å
Cell b
9.6167
Å
Cell c
7.2948
Å
α angle
67.64
°
β angle
67.64
°
γ angle
23.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cr
Ba
4.00 · 66.7%
Cr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6619
eV/atom
Formation energy
0.6619
eV/atom
Corrected total energy
-22.9663
eV
Raw total energy
-22.9663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
7.9948
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2_3100_spg71

Decomposition

Cr Ba

Computed at

2023-03-22 18:27:09.445630

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: agm005439929).

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 agm005439929
data_agm005439929
_cell_length_a     9.61665
_cell_length_b     9.61665
_cell_length_c     7.29476
_cell_angle_alpha  67.63973
_cell_angle_beta   67.63973
_cell_angle_gamma  23.27193
_cell_volume       245.61222
_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 0.84067 0.84067 0.15906 1.00000
  Ba2 Ba 0.10380 0.10380 0.39647 1.00000
  Ba3 Ba 0.15933 0.15933 0.84094 1.00000
  Ba4 Ba 0.89620 0.89620 0.60353 1.00000
  Cr1 Cr 0.50005 0.50005 0.87765 1.00000
  Cr2 Cr 0.49995 0.49995 0.12235 1.00000
Get direct link