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Ho2SbSe

Alexandria ALEX

Alex-ID: agm005664553 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ho2SbSe
Alex-ID
agm005664553
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
212.67
ų
Cell a
4.2099
Å
Cell b
5.9882
Å
Cell c
8.4360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2SbSe
Ho
4.00 · 50.0%
Sb
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.4219
eV/atom
Corrected total energy
-44.9151
eV
Raw total energy
-44.9151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
2.7836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_82_spg59

Decomposition

Ho3Sb2Se HoSe

Computed at

2023-07-13 11:48:10.672803

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: agm005664553).

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 agm005664553
data_agm005664553
_cell_length_a     4.20995
_cell_length_b     5.98819
_cell_length_c     8.43602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.67188
_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 0.00000 0.00000 0.86535 1.00000
  Ho2 Ho 0.00000 0.00000 0.38309 1.00000
  Ho3 Ho 0.50000 0.50000 0.61691 1.00000
  Ho4 Ho 0.50000 0.50000 0.13465 1.00000
  Sb1 Sb 0.00000 0.50000 0.87334 1.00000
  Sb2 Sb 0.50000 0.00000 0.12666 1.00000
  Se1 Se 0.50000 0.00000 0.62188 1.00000
  Se2 Se 0.00000 0.50000 0.37812 1.00000
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