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Ho2Sb

Alexandria ALEX

Alex-ID: agm010214036 · Space group: Pnma (#62)

Basic Information

Formula
Ho2Sb
Alex-ID
agm010214036
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
325.52
ų
Cell a
4.8049
Å
Cell b
6.6529
Å
Cell c
10.1831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Sb
Ho
8.00 · 66.7%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.7125
eV/atom
Corrected total energy
-61.6675
eV
Raw total energy
-61.6674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
11.7510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3345_spg1

Decomposition

Ho5Sb3 Ho

Computed at

2024-03-18 04:37:39.605099

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: agm010214036).

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 agm010214036
data_agm010214036
_cell_length_a     4.80495
_cell_length_b     6.65285
_cell_length_c     10.18307
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.51805
_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 0.75000 0.08352 0.78582 1.00000
  Ho2 Ho 0.25000 0.91648 0.21418 1.00000
  Ho3 Ho 0.75000 0.58352 0.71418 1.00000
  Ho4 Ho 0.25000 0.41648 0.28582 1.00000
  Ho5 Ho 0.25000 0.33723 0.94794 1.00000
  Ho6 Ho 0.75000 0.66277 0.05206 1.00000
  Ho7 Ho 0.25000 0.83723 0.55206 1.00000
  Ho8 Ho 0.75000 0.16277 0.44794 1.00000
  Sb1 Sb 0.25000 0.81463 0.87534 1.00000
  Sb2 Sb 0.75000 0.18537 0.12466 1.00000
  Sb3 Sb 0.25000 0.31463 0.62466 1.00000
  Sb4 Sb 0.75000 0.68537 0.37534 1.00000
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