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BaCr4In

Alexandria ALEX

Alex-ID: agm005449766 · Space group: F-43m (#216)

Basic Information

Formula
BaCr4In
Alex-ID
agm005449766
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
103.67
ų
Cell a
5.2729
Å
Cell b
5.2729
Å
Cell c
5.2729
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCr4In
Ba
1.00 · 16.7%
Cr
4.00 · 66.7%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
1.0970
eV/atom
Formation energy
0.9623
eV/atom
Corrected total energy
-37.4121
eV
Raw total energy
-37.4121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2997
Total magnetisation
-0.0721
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Cr BaIn

Computed at

2023-03-20 15:49:20.014383

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: agm005449766).

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 agm005449766
data_agm005449766
_cell_length_a     5.27293
_cell_length_b     5.27293
_cell_length_c     5.27293
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       103.66688
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.88825 0.37058 0.37058 1.00000
  Cr2 Cr 0.37058 0.37058 0.88825 1.00000
  Cr3 Cr 0.37058 0.88825 0.37058 1.00000
  Cr4 Cr 0.37058 0.37058 0.37058 1.00000
  In1 In 0.75000 0.75000 0.75000 1.00000
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