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Ho3Sb3H2

Alexandria ALEX

Alex-ID: agm006403296 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Sb3H2
Alex-ID
agm006403296
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.23
ų
Cell a
4.2068
Å
Cell b
4.2068
Å
Cell c
11.6198
Å
α angle
69.06
°
β angle
69.06
°
γ angle
90.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sb3H2
Ho
3.00 · 37.5%
Sb
3.00 · 37.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1562
eV/atom
Formation energy
-0.7311
eV/atom
Corrected total energy
-38.4312
eV
Raw total energy
-38.4312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3219
eV
DOS at Fermi level
1.2581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

HoSb HoH3 Sb

Computed at

2024-02-27 04:17:29

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: agm006403296).

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 agm006403296
data_agm006403296
_cell_length_a     4.20683
_cell_length_b     4.20683
_cell_length_c     11.61978
_cell_angle_alpha  69.05952
_cell_angle_beta   69.05952
_cell_angle_gamma  90.38594
_cell_volume       177.22923
_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 0.14901 0.14901 0.10273 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.85099 0.85099 0.89727 1.00000
  Sb1 Sb 0.52710 0.52710 0.22578 1.00000
  Sb2 Sb 0.47290 0.47290 0.77422 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  H1 H 0.23785 0.76215 0.00000 1.00000
  H2 H 0.76215 0.23785 0.00000 1.00000
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