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LaAg12Se7

Alexandria ALEX

Alex-ID: agm005802405 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
LaAg12Se7
Alex-ID
agm005802405
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
450.95
ų
Cell a
10.0564
Å
Cell b
7.9382
Å
Cell c
7.9382
Å
α angle
76.55
°
β angle
65.02
°
γ angle
114.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAg12Se7
La
1.00 · 5.0%
Ag
12.00 · 60.0%
Se
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.2289
eV/atom
Corrected total energy
-68.1544
eV
Raw total energy
-68.1544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_82_spg148

Decomposition

La10Se19 Ag2Se Ag

Computed at

2023-07-16 09:33:15.899323

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: agm005802405).

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 agm005802405
data_agm005802405
_cell_length_a     10.05642
_cell_length_b     7.93824
_cell_length_c     7.93824
_cell_angle_alpha  76.55437
_cell_angle_beta   65.02154
_cell_angle_gamma  114.97846
_cell_volume       450.94760
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00179 0.54902 0.25948 1.00000
  Ag2 Ag 0.73873 0.74052 0.80850 1.00000
  Ag3 Ag 0.63582 0.31074 0.09556 1.00000
  Ag4 Ag 0.26863 0.90444 0.40630 1.00000
  Ag5 Ag 0.54723 0.80850 0.45098 1.00000
  Ag6 Ag 0.67492 0.40630 0.68926 1.00000
  Ag7 Ag 0.32508 0.59370 0.31074 1.00000
  Ag8 Ag 0.45277 0.19150 0.54902 1.00000
  Ag9 Ag 0.73137 0.09556 0.59370 1.00000
  Ag10 Ag 0.36418 0.68926 0.90444 1.00000
  Ag11 Ag 0.26127 0.25948 0.19150 1.00000
  Ag12 Ag 0.99821 0.45098 0.74052 1.00000
  Se1 Se 0.83963 0.21611 0.19162 1.00000
  Se2 Se 0.96875 0.80838 0.40774 1.00000
  Se3 Se 0.37649 0.40774 0.78389 1.00000
  Se4 Se 0.50000 0.00000 0.00000 1.00000
  Se5 Se 0.62351 0.59226 0.21611 1.00000
  Se6 Se 0.03125 0.19162 0.59226 1.00000
  Se7 Se 0.16037 0.78389 0.80838 1.00000
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