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LaHo2Se3

Alexandria ALEX

Alex-ID: agm005647096 · Space group: Immm (#71)

Basic Information

Formula
LaHo2Se3
Alex-ID
agm005647096
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.06
ų
Cell a
4.1119
Å
Cell b
5.8802
Å
Cell c
7.2043
Å
α angle
114.09
°
β angle
106.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHo2Se3
La
1.00 · 16.7%
Ho
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-1.7975
eV/atom
Corrected total energy
-35.3413
eV
Raw total energy
-35.3413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.1044
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

LaHo4Se5 La2Ho3Se5

Computed at

2023-08-24 21:06:18.437838

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: agm005647096).

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 agm005647096
data_agm005647096
_cell_length_a     4.11190
_cell_length_b     5.88015
_cell_length_c     7.20431
_cell_angle_alpha  114.08555
_cell_angle_beta   106.58143
_cell_angle_gamma  90.00000
_cell_volume       151.05545
_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 0.50000 0.00000 1.00000
  Ho1 Ho 0.66008 0.16008 0.32017 1.00000
  Ho2 Ho 0.33992 0.83992 0.67983 1.00000
  Se1 Se 0.32064 0.32064 0.64129 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.67936 0.67936 0.35871 1.00000
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