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LaHoErSe3

Alexandria ALEX

Alex-ID: agm058249804 · Space group: P2_1/m (#11)

Basic Information

Formula
LaHoErSe3
Alex-ID
agm058249804
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
299.78
ų
Cell a
7.3099
Å
Cell b
4.0809
Å
Cell c
10.0525
Å
α angle
90.00
°
β angle
91.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHoErSe3
La
2.00 · 16.7%
Ho
2.00 · 16.7%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.8044
eV/atom
Corrected total energy
-70.7344
eV
Raw total energy
-70.7344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
5.8030
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD3_378_spg11

Decomposition

Ho4ErSe5 La2Ho3Se5 LaErSe2

Computed at

2025-03-07 12:17:29

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: agm058249804).

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 agm058249804
data_agm058249804
_cell_length_a     7.30986
_cell_length_b     4.08086
_cell_length_c     10.05250
_cell_angle_alpha  90.00000
_cell_angle_beta   91.41522
_cell_angle_gamma  90.00000
_cell_volume       299.77986
_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 0.41702 0.75000 0.33405 1.00000
  La2 La 0.58298 0.25000 0.66595 1.00000
  Ho1 Ho 0.74747 0.75000 0.99213 1.00000
  Ho2 Ho 0.25253 0.25000 0.00787 1.00000
  Er1 Er 0.08353 0.75000 0.67208 1.00000
  Er2 Er 0.91647 0.25000 0.32792 1.00000
  Se1 Se 0.92994 0.25000 0.83867 1.00000
  Se2 Se 0.07006 0.75000 0.16133 1.00000
  Se3 Se 0.40330 0.75000 0.84456 1.00000
  Se4 Se 0.59670 0.25000 0.15544 1.00000
  Se5 Se 0.22583 0.25000 0.50652 1.00000
  Se6 Se 0.77417 0.75000 0.49348 1.00000
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