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BaAuSe2

Alexandria ALEX

Alex-ID: agm004040887 · Space group: Pmmm (#47)

Basic Information

Formula
BaAuSe2
Alex-ID
agm004040887
Elements
3
Sites
4
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
121.29
ų
Cell a
3.9974
Å
Cell b
4.4947
Å
Cell c
6.7507
Å
α angle
89.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAuSe2
Au
1.00 · 25.0%
Ba
1.00 · 25.0%
Se
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1290
eV/atom
Formation energy
-0.9440
eV/atom
Corrected total energy
-15.9573
eV
Raw total energy
-15.9573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_39_spg10

Decomposition

AuSe BaSe

Computed at

2023-02-28 11:16:05.218688

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: agm004040887).

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 agm004040887
data_agm004040887
_cell_length_a     3.99736
_cell_length_b     4.49471
_cell_length_c     6.75070
_cell_angle_alpha  89.98168
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.28981
_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
  Au1 Au 0.50000 0.25000 0.25000 1.00000
  Ba1 Ba 0.50000 0.75000 0.75000 1.00000
  Se1 Se 0.00000 0.24969 0.99345 1.00000
  Se2 Se 0.00000 0.25031 0.50655 1.00000
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