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BaCr2As

Alexandria ALEX

Alex-ID: agm002819367 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaCr2As
Alex-ID
agm002819367
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
205.69
ų
Cell a
4.8444
Å
Cell b
4.8444
Å
Cell c
9.4102
Å
α angle
75.08
°
β angle
75.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCr2As
Cr
4.00 · 50.0%
As
2.00 · 25.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9170
eV/atom
Formation energy
0.3854
eV/atom
Corrected total energy
-48.5547
eV
Raw total energy
-48.5547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.7637
Total magnetisation
10.2535
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Cr BaAs

Computed at

2017-01-15 07:07:45

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: agm002819367).

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 agm002819367
data_agm002819367
_cell_length_a     4.84443
_cell_length_b     4.84443
_cell_length_c     9.41021
_cell_angle_alpha  75.08398
_cell_angle_beta   75.08398
_cell_angle_gamma  90.00000
_cell_volume       205.69134
_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
  Cr1 Cr 0.37474 0.12500 0.25000 1.00000
  Cr2 Cr 0.37526 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.62526 0.75000 1.00000
  Cr4 Cr 0.87500 0.62474 0.75000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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