Navigation

HEAS Data Platform · Materials Science Database

TbCe(HoSe2)2

Alexandria ALEX

Alex-ID: agm035490891 · Space group: Imma (#74)

Basic Information

Formula
TbCe(HoSe2)2
Alex-ID
agm035490891
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
390.28
ų
Cell a
8.2019
Å
Cell b
8.2019
Å
Cell c
8.2019
Å
α angle
120.17
°
β angle
119.78
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe(HoSe2)2
Tb
2.00 · 12.5%
Ce
2.00 · 12.5%
Ho
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.7615
eV/atom
Corrected total energy
-95.5548
eV
Raw total energy
-95.5548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.0659
Total magnetisation
1.8191
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

CeHo4Se5 Tb4HoSe5 Ce2Ho3Se5

Computed at

2025-02-12 22:53:03

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: agm035490891).

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 agm035490891
data_agm035490891
_cell_length_a     8.20189
_cell_length_b     8.20189
_cell_length_c     8.20189
_cell_angle_alpha  120.17325
_cell_angle_beta   119.77757
_cell_angle_gamma  90.04295
_cell_volume       390.28423
_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
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.24590 0.24334 0.49744 1.00000
  Se2 Se 0.24590 0.74847 0.00256 1.00000
  Se3 Se 0.75410 0.25153 0.99744 1.00000
  Se4 Se 0.75410 0.75666 0.50256 1.00000
  Se5 Se 0.75981 0.75128 0.00854 1.00000
  Se6 Se 0.24274 0.75128 0.49146 1.00000
  Se7 Se 0.75726 0.24872 0.50854 1.00000
  Se8 Se 0.24019 0.24872 0.99146 1.00000
Get direct link