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AgBSe

Alexandria ALEX

Alex-ID: agm002018336 · Space group: C2/m (#12)

Basic Information

Formula
AgBSe
Alex-ID
agm002018336
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.39
ų
Cell a
4.4155
Å
Cell b
5.5989
Å
Cell c
6.1439
Å
α angle
89.26
°
β angle
69.49
°
γ angle
66.82
°

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
0.2437
eV/atom
Formation energy
0.1371
eV/atom
Corrected total energy
-25.2162
eV
Raw total energy
-25.2162
eV

Electronic Structure

Indirect band gap
0.4872
eV
Direct band gap
0.6668
eV
DOS at Fermi level
-0.0145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3554_spg12

Decomposition

BSe Ag

Computed at

2021-09-28 09:58:44

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: agm002018336).

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 agm002018336
data_agm002018336
_cell_length_a     4.41550
_cell_length_b     5.59894
_cell_length_c     6.14395
_cell_angle_alpha  89.26047
_cell_angle_beta   69.49101
_cell_angle_gamma  66.82034
_cell_volume       129.39427
_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 0.31181 0.49985 0.49999 1.00000
  B2 B 0.68819 0.50015 0.50001 1.00000
  Se1 Se 0.20689 0.33097 0.24855 1.00000
  Se2 Se 0.79311 0.66903 0.75145 1.00000
  Ag1 Ag 0.38703 0.86470 0.35755 1.00000
  Ag2 Ag 0.61297 0.13530 0.64245 1.00000
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