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LuAgSe2

Alexandria ALEX

Alex-ID: agm002185034 · Space group: Cm (#8)

Basic Information

Formula
LuAgSe2
Alex-ID
agm002185034
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
190.66
ų
Cell a
5.4829
Å
Cell b
5.6927
Å
Cell c
7.3063
Å
α angle
66.41
°
β angle
67.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuAgSe2
Lu
2.00 · 25.0%
Se
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-1.1497
eV/atom
Corrected total energy
-37.9046
eV
Raw total energy
-37.9046
eV

Electronic Structure

Indirect band gap
0.8131
eV
Direct band gap
1.3341
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

Ag2Se Lu2Se3

Computed at

2018-05-31 20:46:12

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: agm002185034).

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 agm002185034
data_agm002185034
_cell_length_a     5.48289
_cell_length_b     5.69274
_cell_length_c     7.30628
_cell_angle_alpha  66.41265
_cell_angle_beta   67.95600
_cell_angle_gamma  90.00062
_cell_volume       190.66481
_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
  Lu1 Lu 0.98867 0.99747 0.02603 1.00000
  Lu2 Lu 0.74342 0.23115 0.51692 1.00000
  Se1 Se 0.21808 0.26910 0.56761 1.00000
  Se2 Se 0.75771 0.75329 0.48905 1.00000
  Se3 Se 0.51095 0.93750 0.98151 1.00000
  Se4 Se 0.97223 0.46667 0.05874 1.00000
  Ag1 Ag 0.51913 0.42279 0.96460 1.00000
  Ag2 Ag 0.29847 0.91212 0.40833 1.00000
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