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BaAgSe

Alexandria ALEX

Alex-ID: agm002018299 · Space group: Cm (#8)

Basic Information

Formula
BaAgSe
Alex-ID
agm002018299
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
387.48
ų
Cell a
7.8263
Å
Cell b
4.5542
Å
Cell c
11.1508
Å
α angle
90.00
°
β angle
102.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAgSe
Ba
4.00 · 33.3%
Ag
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3546
eV/atom
Formation energy
-1.0110
eV/atom
Corrected total energy
-45.1906
eV
Raw total energy
-45.1906
eV

Electronic Structure

Indirect band gap
0.9429
eV
Direct band gap
1.1212
eV
DOS at Fermi level
-0.0379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5931_spg12

Decomposition

Ag BaSe

Computed at

2021-11-13 05:50:28.577211

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: agm002018299).

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 agm002018299
data_agm002018299
_cell_length_a     7.82627
_cell_length_b     4.55423
_cell_length_c     11.15084
_cell_angle_alpha  90.00000
_cell_angle_beta   102.85480
_cell_angle_gamma  90.00000
_cell_volume       387.48373
_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 0.33564 0.00000 0.84852 1.00000
  Ba2 Ba 0.33564 0.50000 0.34852 1.00000
  Ba3 Ba 0.74204 0.00000 0.63986 1.00000
  Ba4 Ba 0.74204 0.50000 0.13986 1.00000
  Ag1 Ag 0.99031 0.00000 0.34105 1.00000
  Ag2 Ag 0.99031 0.50000 0.84105 1.00000
  Ag3 Ag 0.10693 0.00000 0.12748 1.00000
  Ag4 Ag 0.10693 0.50000 0.62748 1.00000
  Se1 Se 0.26232 0.00000 0.54702 1.00000
  Se2 Se 0.26232 0.50000 0.04702 1.00000
  Se3 Se 0.64523 0.00000 0.33796 1.00000
  Se4 Se 0.64523 0.50000 0.83796 1.00000
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