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La2HoSe3

Alexandria ALEX

Alex-ID: agm005647101 · Space group: C2/m (#12)

Basic Information

Formula
La2HoSe3
Alex-ID
agm005647101
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.51
ų
Cell a
7.3093
Å
Cell b
7.3093
Å
Cell c
7.3567
Å
α angle
99.56
°
β angle
99.56
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2HoSe3
La
4.00 · 33.3%
Ho
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.9059
eV/atom
Corrected total energy
-72.6809
eV
Raw total energy
-72.6809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
6.5276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

La4HoSe5 La2Ho3Se5

Computed at

2023-08-24 21:19:18.117523

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: agm005647101).

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 agm005647101
data_agm005647101
_cell_length_a     7.30934
_cell_length_b     7.30934
_cell_length_c     7.35669
_cell_angle_alpha  99.55548
_cell_angle_beta   99.55548
_cell_angle_gamma  120.14692
_cell_volume       320.51150
_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 0.83334 0.16666 0.50000 1.00000
  La2 La 0.33333 0.66666 0.00000 1.00000
  La3 La 0.17207 0.82793 0.50000 1.00000
  La4 La 0.49460 0.50540 0.50000 1.00000
  Ho1 Ho 0.00078 0.99922 1.00000 1.00000
  Ho2 Ho 0.66588 0.33412 1.00000 1.00000
  Se1 Se 0.60228 0.93561 0.76837 1.00000
  Se2 Se 0.06439 0.39772 0.23163 1.00000
  Se3 Se 0.90834 0.58737 0.76236 1.00000
  Se4 Se 0.25404 0.24167 0.76236 1.00000
  Se5 Se 0.41263 0.09166 0.23764 1.00000
  Se6 Se 0.75833 0.74596 0.23764 1.00000
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