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TbHo5Se6

Alexandria ALEX

Alex-ID: agm006123747 · Space group: C2/m (#12)

Basic Information

Formula
TbHo5Se6
Alex-ID
agm006123747
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.06
ų
Cell a
7.0159
Å
Cell b
7.0348
Å
Cell c
7.0506
Å
α angle
60.07
°
β angle
80.35
°
γ angle
70.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo5Se6
Tb
1.00 · 8.3%
Ho
5.00 · 41.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-1.7276
eV/atom
Corrected total energy
-69.1993
eV
Raw total energy
-69.1993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
4.8450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

TbHo4Se5 HoSe

Computed at

2023-09-07 14:32:13.932814

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: agm006123747).

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 agm006123747
data_agm006123747
_cell_length_a     7.01595
_cell_length_b     7.03480
_cell_length_c     7.05064
_cell_angle_alpha  60.07426
_cell_angle_beta   80.34976
_cell_angle_gamma  70.36536
_cell_volume       284.05702
_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 0.50000 0.16455 0.67091 1.00000
  Ho2 Ho 0.00000 0.33386 0.33227 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 1.00000 0.66614 0.66773 1.00000
  Ho5 Ho 0.50000 0.83545 0.32909 1.00000
  Se1 Se 0.74830 0.08364 0.33631 1.00000
  Se2 Se 0.25169 0.58004 0.33631 1.00000
  Se3 Se 0.25034 0.25236 0.00000 1.00000
  Se4 Se 0.74966 0.74764 1.00000 1.00000
  Se5 Se 0.74831 0.41996 0.66369 1.00000
  Se6 Se 0.25170 0.91636 0.66369 1.00000
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