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HoSbAs

Alexandria ALEX

Alex-ID: agm005693474 · Space group: Cmme (#67)

Basic Information

Formula
HoSbAs
Alex-ID
agm005693474
Elements
3
Sites
6
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
154.53
ų
Cell a
4.3681
Å
Cell b
4.3681
Å
Cell c
8.1105
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSbAs
Ho
2.00 · 33.3%
Sb
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2848
eV/atom
Formation energy
-0.7342
eV/atom
Corrected total energy
-31.1061
eV
Raw total energy
-31.1061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
1.4960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_558_spg67

Decomposition

Sb HoAs

Computed at

2023-06-16 21:26:12.888184

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: agm005693474).

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 agm005693474
data_agm005693474
_cell_length_a     4.36813
_cell_length_b     4.36813
_cell_length_c     8.11046
_cell_angle_alpha  89.99982
_cell_angle_beta   89.99982
_cell_angle_gamma  93.06512
_cell_volume       154.53065
_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 0.75000 0.66773 1.00000
  Ho2 Ho 0.25000 0.25000 0.33227 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  As1 As 0.75000 0.75000 0.31774 1.00000
  As2 As 0.25000 0.25000 0.68226 1.00000
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