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BaAs6

Alexandria ALEX

Alex-ID: agm005405652 · Space group: Im-3m (#229)

Basic Information

Formula
BaAs6
Alex-ID
agm005405652
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
207.63
ų
Cell a
6.4611
Å
Cell b
6.4611
Å
Cell c
6.4611
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAs6
Ba
1.00 · 14.3%
As
6.00 · 85.7%

Energy & Stability

Energy above hull
0.3663
eV/atom
Formation energy
-0.0076
eV/atom
Corrected total energy
-29.8729
eV
Raw total energy
-29.8729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Ba3As14 As

Computed at

2022-12-15 15:43:01.190331

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: agm005405652).

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 agm005405652
data_agm005405652
_cell_length_a     6.46108
_cell_length_b     6.46108
_cell_length_c     6.46108
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       207.63173
_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
  As1 As 0.25000 0.75000 0.50000 1.00000
  As2 As 0.50000 0.75000 0.25000 1.00000
  As3 As 0.25000 0.50000 0.75000 1.00000
  As4 As 0.75000 0.25000 0.50000 1.00000
  As5 As 0.50000 0.25000 0.75000 1.00000
  As6 As 0.75000 0.50000 0.25000 1.00000
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