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Ho3Sb2Se

Alexandria ALEX

Alex-ID: agm005646181 · Space group: Immm (#71)

Basic Information

Formula
Ho3Sb2Se
Alex-ID
agm005646181
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
165.53
ų
Cell a
4.2749
Å
Cell b
6.0646
Å
Cell c
7.3846
Å
α angle
114.24
°
β angle
106.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sb2Se
Ho
3.00 · 50.0%
Sb
2.00 · 33.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.3305
eV/atom
Corrected total energy
-33.4542
eV
Raw total energy
-33.4542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

Ho3Sb2Se

Computed at

2023-08-24 21:28:29.396858

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: agm005646181).

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 agm005646181
data_agm005646181
_cell_length_a     4.27491
_cell_length_b     6.06456
_cell_length_c     7.38455
_cell_angle_alpha  114.24411
_cell_angle_beta   106.83022
_cell_angle_gamma  90.00000
_cell_volume       165.52828
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.16019 0.16061 0.32122 1.00000
  Ho3 Ho 0.83981 0.83939 0.67878 1.00000
  Sb1 Sb 0.16914 0.66880 0.33760 1.00000
  Sb2 Sb 0.83086 0.33120 0.66240 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
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