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CsHoSb

Alexandria ALEX

Alex-ID: agm002313086 · Space group: P4/nmm (#129)

Basic Information

Formula
CsHoSb
Alex-ID
agm002313086
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
255.08
ų
Cell a
5.2160
Å
Cell b
5.2160
Å
Cell c
9.3759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHoSb
Cs
2.00 · 33.3%
Sb
2.00 · 33.3%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-0.6081
eV/atom
Corrected total energy
-22.7634
eV
Raw total energy
-22.7634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
4.4810
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

HoSb Cs

Computed at

2018-09-30 10:57:29

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: agm002313086).

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 agm002313086
data_agm002313086
_cell_length_a     5.21597
_cell_length_b     5.21597
_cell_length_c     9.37589
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.08361
_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
  Cs1 Cs 0.25000 0.25000 0.63974 1.00000
  Cs2 Cs 0.75000 0.75000 0.36026 1.00000
  Sb1 Sb 0.75000 0.75000 0.82278 1.00000
  Sb2 Sb 0.25000 0.25000 0.17722 1.00000
  Ho1 Ho 0.25000 0.75000 0.00000 1.00000
  Ho2 Ho 0.75000 0.25000 0.00000 1.00000
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