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Ho6Se8O

Alexandria ALEX

Alex-ID: agm072978424 · Space group: P1 (#1)

Basic Information

Formula
Ho6Se8O
Alex-ID
agm072978424
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
389.04
ų
Cell a
7.1657
Å
Cell b
7.1384
Å
Cell c
8.9563
Å
α angle
104.04
°
β angle
103.73
°
γ angle
110.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Se8O
Ho
6.00 · 40.0%
Se
8.00 · 53.3%
O
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-2.0375
eV/atom
Corrected total energy
-90.9163
eV
Raw total energy
-90.2140
eV

Electronic Structure

Indirect band gap
1.1384
eV
Direct band gap
1.3859
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_97_spg148

Decomposition

Ho2SeO2 Ho2Se3

Computed at

2024-10-07 01:18:52.763524

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: agm072978424).

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 agm072978424
data_agm072978424
_cell_length_a     7.16570
_cell_length_b     7.13843
_cell_length_c     8.95631
_cell_angle_alpha  104.04484
_cell_angle_beta   103.73438
_cell_angle_gamma  110.54589
_cell_volume       389.04071
_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 0.67030 0.42176 0.84937 1.00000
  Ho2 Ho 0.17518 0.94739 0.88799 1.00000
  Ho3 Ho 0.39817 0.17476 0.34634 1.00000
  Ho4 Ho 0.28816 0.50778 0.12112 1.00000
  Ho5 Ho 0.84703 0.06381 0.12781 1.00000
  Ho6 Ho 0.54018 0.80268 0.60767 1.00000
  Se1 Se 0.30776 0.05717 0.62529 1.00000
  Se2 Se 0.63470 0.91574 0.34600 1.00000
  Se3 Se 0.04026 0.74449 0.11611 1.00000
  Se4 Se 0.79234 0.57377 0.61554 1.00000
  Se5 Se 0.59806 0.30169 0.11699 1.00000
  Se6 Se 0.90716 0.17904 0.82889 1.00000
  Se7 Se 0.17605 0.44397 0.40672 1.00000
  Se8 Se 0.45029 0.69796 0.88909 1.00000
  O1 O 0.17435 0.16798 0.11506 1.00000
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