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HoErTeSe2

Alexandria ALEX

Alex-ID: agm005015378 · Space group: I4mm (#107)

Basic Information

Formula
HoErTeSe2
Alex-ID
agm005015378
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
148.42
ų
Cell a
4.6180
Å
Cell b
4.6180
Å
Cell c
7.6876
Å
α angle
107.48
°
β angle
107.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoErTeSe2
Ho
1.00 · 20.0%
Er
1.00 · 20.0%
Te
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4323
eV/atom
Formation energy
-1.2893
eV/atom
Corrected total energy
-25.7109
eV
Raw total energy
-25.7109
eV

Electronic Structure

Indirect band gap
0.0687
eV
Direct band gap
0.4423
eV
DOS at Fermi level
1.1513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ho2Te3 Ho2Se3 Er2Se3

Computed at

2022-08-04 16:29:12.309983

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: agm005015378).

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 agm005015378
data_agm005015378
_cell_length_a     4.61804
_cell_length_b     4.61804
_cell_length_c     7.68764
_cell_angle_alpha  107.47890
_cell_angle_beta   107.47890
_cell_angle_gamma  90.00000
_cell_volume       148.42349
_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
  Ho1 Ho 0.13980 0.13980 0.27961 1.00000
  Er1 Er 0.85919 0.85919 0.71837 1.00000
  Te1 Te 0.50026 0.50026 0.00053 1.00000
  Se1 Se 0.75037 0.25037 0.50075 1.00000
  Se2 Se 0.25037 0.75037 0.50075 1.00000
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