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Ho2Se3

Alexandria ALEX

Alex-ID: agm002185367 · Space group: C2/c (#15)

Basic Information

Formula
Ho2Se3
Alex-ID
agm002185367
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
287.36
ų
Cell a
7.0203
Å
Cell b
7.0405
Å
Cell c
7.0404
Å
α angle
118.68
°
β angle
99.92
°
γ angle
99.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Se3
Ho
4.00 · 40.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-1.8584
eV/atom
Corrected total energy
-57.8416
eV
Raw total energy
-57.8416
eV

Electronic Structure

Indirect band gap
1.4291
eV
Direct band gap
1.5576
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_33_spg15

Decomposition

Ho2Se3

Computed at

2018-06-09 20:03:08

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: agm002185367).

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 agm002185367
data_agm002185367
_cell_length_a     7.02033
_cell_length_b     7.04050
_cell_length_c     7.04044
_cell_angle_alpha  118.67753
_cell_angle_beta   99.91713
_cell_angle_gamma  99.91733
_cell_volume       287.36200
_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 0.00070 0.99618 0.00352 1.00000
  Ho2 Ho 0.50070 0.17052 0.82919 1.00000
  Ho3 Ho 0.50069 0.82629 0.17342 1.00000
  Ho4 Ho 0.00070 0.34042 0.65930 1.00000
  Se1 Se 0.74892 0.22907 0.23674 1.00000
  Se2 Se 0.75248 0.93761 0.59597 1.00000
  Se3 Se 0.75085 0.58340 0.91661 1.00000
  Se4 Se 0.25248 0.76297 0.77061 1.00000
  Se5 Se 0.24892 0.40374 0.06209 1.00000
  Se6 Se 0.25082 0.08355 0.41641 1.00000
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