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LaAgSe2

Alexandria ALEX

Alex-ID: agm002185032 · Space group: Cc (#9)

Basic Information

Formula
LaAgSe2
Alex-ID
agm002185032
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
233.95
ų
Cell a
5.9839
Å
Cell b
5.9830
Å
Cell c
7.7523
Å
α angle
66.51
°
β angle
69.79
°
γ angle
92.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAgSe2
Se
4.00 · 50.0%
Ag
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-1.2601
eV/atom
Corrected total energy
-39.6003
eV
Raw total energy
-39.6003
eV

Electronic Structure

Indirect band gap
1.4728
eV
Direct band gap
1.8381
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

La10Se19 Ag2Se Ag

Computed at

2018-05-31 20:36:08

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: agm002185032).

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 agm002185032
data_agm002185032
_cell_length_a     5.98393
_cell_length_b     5.98297
_cell_length_c     7.75225
_cell_angle_alpha  66.51189
_cell_angle_beta   69.78965
_cell_angle_gamma  92.06973
_cell_volume       233.95343
_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
  Se1 Se 0.17816 0.21915 0.57938 1.00000
  Se2 Se 0.72911 0.77008 0.49891 1.00000
  Se3 Se 0.48228 0.02356 0.99894 1.00000
  Se4 Se 0.95300 0.49380 0.07944 1.00000
  Ag1 Ag 0.65662 0.51364 0.89225 1.00000
  Ag2 Ag 0.34568 0.70273 0.39233 1.00000
  La1 La 0.96605 0.01776 0.03574 1.00000
  La2 La 0.69779 0.24937 0.53580 1.00000
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