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BaIrSe

Alexandria ALEX

Alex-ID: agm002018435 · Space group: Amm2 (#38)

Basic Information

Formula
BaIrSe
Alex-ID
agm002018435
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
180.89
ų
Cell a
4.9815
Å
Cell b
4.2948
Å
Cell c
8.8093
Å
α angle
90.00
°
β angle
106.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIrSe
Ba
2.00 · 33.3%
Ir
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5767
eV/atom
Formation energy
-0.7890
eV/atom
Corrected total energy
-33.2826
eV
Raw total energy
-33.2826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1329
eV
DOS at Fermi level
3.1831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1250_spg6

Decomposition

Ir BaSe

Computed at

2021-11-13 05:54:31.592907

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: agm002018435).

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 agm002018435
data_agm002018435
_cell_length_a     4.98149
_cell_length_b     4.29483
_cell_length_c     8.80933
_cell_angle_alpha  90.00000
_cell_angle_beta   106.30312
_cell_angle_gamma  90.00000
_cell_volume       180.89448
_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 0.84031 0.50000 0.85587 1.00000
  Ba2 Ba 0.09584 0.50000 0.37257 1.00000
  Ir1 Ir 0.47074 0.50000 0.12007 1.00000
  Ir2 Ir 0.39520 0.00000 0.96680 1.00000
  Se1 Se 0.25712 0.00000 0.68453 1.00000
  Se2 Se 0.55328 0.00000 0.28731 1.00000
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