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Ho3Bi2As

Alexandria ALEX

Alex-ID: agm005653605 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho3Bi2As
Alex-ID
agm005653605
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
174.26
ų
Cell a
9.7115
Å
Cell b
9.7115
Å
Cell c
9.7115
Å
α angle
154.12
°
β angle
154.12
°
γ angle
36.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Bi2As
Ho
3.00 · 50.0%
Bi
2.00 · 33.3%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-1.0204
eV/atom
Corrected total energy
-32.2695
eV
Raw total energy
-32.2695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
0.9767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

HoBi HoAs

Computed at

2023-09-02 20:52:00.919816

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: agm005653605).

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 agm005653605
data_agm005653605
_cell_length_a     9.71153
_cell_length_b     9.71153
_cell_length_c     9.71153
_cell_angle_alpha  154.12006
_cell_angle_beta   154.12006
_cell_angle_gamma  36.92512
_cell_volume       174.26039
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.84481 0.84481 0.00000 1.00000
  Ho3 Ho 0.15519 0.15519 0.00000 1.00000
  Bi1 Bi 0.66963 0.66963 0.00000 1.00000
  Bi2 Bi 0.33037 0.33037 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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