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AgBSe

Alexandria ALEX

Alex-ID: agm002018192 · Space group: Cm (#8)

Basic Information

Formula
AgBSe
Alex-ID
agm002018192
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
107.92
ų
Cell a
3.6421
Å
Cell b
5.8830
Å
Cell c
5.8981
Å
α angle
64.61
°
β angle
89.06
°
γ angle
72.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBSe
B
2.00 · 33.3%
Se
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2872
eV/atom
Formation energy
0.1806
eV/atom
Corrected total energy
-24.9551
eV
Raw total energy
-24.9551
eV

Electronic Structure

Indirect band gap
1.0015
eV
Direct band gap
1.3373
eV
DOS at Fermi level
-0.0092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3545_spg8

Decomposition

BSe Ag

Computed at

2021-09-28 09:51:20

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: agm002018192).

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 agm002018192
data_agm002018192
_cell_length_a     3.64206
_cell_length_b     5.88301
_cell_length_c     5.89811
_cell_angle_alpha  64.61309
_cell_angle_beta   89.05978
_cell_angle_gamma  72.45110
_cell_volume       107.91904
_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
  B1 B 0.51195 0.84805 0.36439 1.00000
  B2 B 0.00923 0.84903 0.36370 1.00000
  Se1 Se 0.60624 0.18078 0.07147 1.00000
  Se2 Se 0.22135 0.91421 0.64698 1.00000
  Ag1 Ag 0.38944 0.59446 0.16691 1.00000
  Ag2 Ag 0.96921 0.40815 0.58111 1.00000
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