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Li2HoBiSe4

Alexandria ALEX

Alex-ID: agm004822239 · Space group: P2/m (#10)

Basic Information

Formula
Li2HoBiSe4
Alex-ID
agm004822239
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
191.27
ų
Cell a
4.0956
Å
Cell b
6.9694
Å
Cell c
7.1299
Å
α angle
70.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2HoBiSe4
Li
2.00 · 25.0%
Ho
1.00 · 12.5%
Bi
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.2025
eV/atom
Corrected total energy
-35.8698
eV
Raw total energy
-35.8698
eV

Electronic Structure

Indirect band gap
1.6888
eV
Direct band gap
1.9246
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

LiBiSe2 LiHoSe2

Computed at

2022-07-16 21:23:01.359142

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: agm004822239).

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 agm004822239
data_agm004822239
_cell_length_a     4.09557
_cell_length_b     6.96938
_cell_length_c     7.12986
_cell_angle_alpha  70.02791
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       191.27229
_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 0.00000 0.00000 1.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.49999 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.76109 0.73845 1.00000
  Se2 Se 1.00000 0.23891 0.26155 1.00000
  Se3 Se 0.50000 0.75382 0.25461 1.00000
  Se4 Se 0.50000 0.24618 0.74539 1.00000
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