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LiAc(LaSe2)2

Alexandria ALEX

Alex-ID: agm004778091 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LiAc(LaSe2)2
Alex-ID
agm004778091
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
228.33
ų
Cell a
4.3278
Å
Cell b
7.5247
Å
Cell c
7.4322
Å
α angle
70.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc(LaSe2)2
Li
1.00 · 12.5%
Ac
1.00 · 12.5%
La
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-1.8170
eV/atom
Corrected total energy
-44.3754
eV
Raw total energy
-44.3754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
3.2573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Li2Se Ac2Se3 LaSe

Computed at

2022-07-17 01:00:00.733624

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: agm004778091).

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 agm004778091
data_agm004778091
_cell_length_a     4.32781
_cell_length_b     7.52467
_cell_length_c     7.43217
_cell_angle_alpha  70.63225
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       228.33475
_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
  Li1 Li 0.50000 0.50000 1.00000 1.00000
  Ac1 Ac 0.00000 0.49999 0.50000 1.00000
  La1 La 0.00000 0.00000 1.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.74710 0.75919 1.00000
  Se2 Se 1.00000 0.25290 0.24081 1.00000
  Se3 Se 0.50000 0.75044 0.23755 1.00000
  Se4 Se 0.50000 0.24956 0.76245 1.00000
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