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Ho3Sb2As

Alexandria ALEX

Alex-ID: agm005653077 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho3Sb2As
Alex-ID
agm005653077
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.69
ų
Cell a
4.2861
Å
Cell b
4.2861
Å
Cell c
9.5666
Å
α angle
102.95
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sb2As
Ho
3.00 · 50.0%
Sb
2.00 · 33.3%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.2221
eV/atom
Corrected total energy
-33.9625
eV
Raw total energy
-33.9625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
0.7390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

HoSb HoAs

Computed at

2023-08-07 04:48:35.878062

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: agm005653077).

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 agm005653077
data_agm005653077
_cell_length_a     4.28611
_cell_length_b     4.28611
_cell_length_c     9.56656
_cell_angle_alpha  102.94557
_cell_angle_beta   102.94466
_cell_angle_gamma  89.99856
_cell_volume       166.69240
_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 0.93408 0.93590 0.87397 1.00000
  Ho2 Ho 0.27549 0.27681 0.55638 1.00000
  Ho3 Ho 0.59307 0.59439 0.19154 1.00000
  Sb1 Sb 0.10282 0.10410 0.21102 1.00000
  Sb2 Sb 0.76576 0.76705 0.53689 1.00000
  As1 As 0.43413 0.43587 0.87396 1.00000
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