Navigation

HEAS Data Platform · Materials Science Database

TbHo4Se5

Alexandria ALEX

Alex-ID: agm015948876 · Space group: C2/m (#12)

Basic Information

Formula
TbHo4Se5
Alex-ID
agm015948876
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.99
ų
Cell a
7.0585
Å
Cell b
7.0585
Å
Cell c
9.9878
Å
α angle
61.63
°
β angle
118.37
°
γ angle
146.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo4Se5
Tb
1.00 · 10.0%
Ho
4.00 · 40.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.7317
eV/atom
Corrected total energy
-57.7168
eV
Raw total energy
-57.7168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_1052_spg12

Decomposition

TbHo4Se5

Computed at

2025-01-19 06:30:37

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: agm015948876).

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 agm015948876
data_agm015948876
_cell_length_a     7.05846
_cell_length_b     7.05846
_cell_length_c     9.98779
_cell_angle_alpha  61.62528
_cell_angle_beta   118.37472
_cell_angle_gamma  146.73738
_cell_volume       236.99198
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.40084 0.59916 0.60152 1.00000
  Ho2 Ho 0.79880 0.20120 0.19998 1.00000
  Ho3 Ho 0.20120 0.79880 0.80002 1.00000
  Ho4 Ho 0.59916 0.40084 0.39848 1.00000
  Se1 Se 0.79886 0.20114 0.69747 1.00000
  Se2 Se 0.20114 0.79886 0.30253 1.00000
  Se3 Se 0.60160 0.39840 0.89885 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  Se5 Se 0.39840 0.60160 0.10115 1.00000
Get direct link