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HoTh5Se6

Alexandria ALEX

Alex-ID: agm006123722 · Space group: C2/m (#12)

Basic Information

Formula
HoTh5Se6
Alex-ID
agm006123722
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.07
ų
Cell a
7.2261
Å
Cell b
7.2636
Å
Cell c
7.2397
Å
α angle
59.89
°
β angle
80.41
°
γ angle
70.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTh5Se6
Se
6.00 · 50.0%
Ho
1.00 · 8.3%
Th
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.5613
eV/atom
Corrected total energy
-81.3693
eV
Raw total energy
-81.3693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4872
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

HoTh4Se5 ThSe

Computed at

2023-09-07 08:51:26.855941

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: agm006123722).

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 agm006123722
data_agm006123722
_cell_length_a     7.22610
_cell_length_b     7.26358
_cell_length_c     7.23965
_cell_angle_alpha  59.89062
_cell_angle_beta   80.41152
_cell_angle_gamma  70.60714
_cell_volume       310.06767
_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
  Se1 Se 0.75906 0.07946 0.32315 1.00000
  Se2 Se 0.24094 0.59739 0.32315 1.00000
  Se3 Se 0.24996 0.23896 0.00000 1.00000
  Se4 Se 0.75004 0.76104 1.00000 1.00000
  Se5 Se 0.75906 0.40261 0.67685 1.00000
  Se6 Se 0.24094 0.92054 0.67685 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.17284 0.65431 1.00000
  Th2 Th 0.00000 0.33443 0.33115 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 1.00000 0.66557 0.66885 1.00000
  Th5 Th 0.50000 0.82716 0.34569 1.00000
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