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Ba2As2Se

Alexandria ALEX

Alex-ID: agm002957566 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ba2As2Se
Alex-ID
agm002957566
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
319.38
ų
Cell a
8.4041
Å
Cell b
8.4041
Å
Cell c
4.5219
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2As2Se
As
4.00 · 40.0%
Ba
4.00 · 40.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2546
eV/atom
Formation energy
-1.0420
eV/atom
Corrected total energy
-43.6905
eV
Raw total energy
-43.6905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ba3As4 BaAs3 BaSe

Computed at

2017-07-26 15:13:01

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: agm002957566).

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 agm002957566
data_agm002957566
_cell_length_a     8.40413
_cell_length_b     8.40413
_cell_length_c     4.52188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.37758
_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
  As1 As 0.40120 0.90120 0.00000 1.00000
  As2 As 0.90120 0.59880 0.00000 1.00000
  As3 As 0.59880 0.09880 0.00000 1.00000
  As4 As 0.09880 0.40120 0.00000 1.00000
  Ba1 Ba 0.19322 0.69322 0.50000 1.00000
  Ba2 Ba 0.69322 0.80678 0.50000 1.00000
  Ba3 Ba 0.80678 0.30678 0.50000 1.00000
  Ba4 Ba 0.30678 0.19322 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
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