Navigation

HEAS Data Platform · Materials Science Database

HoBiI

Alexandria ALEX

Alex-ID: agm003609983 · Space group: P2/m (#10)

Basic Information

Formula
HoBiI
Alex-ID
agm003609983
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
216.96
ų
Cell a
3.8551
Å
Cell b
7.3195
Å
Cell c
7.7739
Å
α angle
98.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoBiI
Ho
2.00 · 33.3%
Bi
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3126
eV/atom
Formation energy
-0.6809
eV/atom
Corrected total energy
-24.1047
eV
Raw total energy
-24.1047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
3.4929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_402_spg11

Decomposition

HoBi Bi HoI3

Computed at

2022-03-07 05:55:55.308725

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: agm003609983).

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 agm003609983
data_agm003609983
_cell_length_a     3.85510
_cell_length_b     7.31949
_cell_length_c     7.77394
_cell_angle_alpha  98.47529
_cell_angle_beta   90.00038
_cell_angle_gamma  89.99872
_cell_volume       216.96467
_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 0.82228 0.06231 0.85056 1.00000
  Ho2 Ho 0.32239 0.06233 0.35055 1.00000
  Bi1 Bi 0.82239 0.35228 0.19950 1.00000
  Bi2 Bi 0.82242 0.77237 0.50160 1.00000
  I1 I 0.32224 0.32333 0.70222 1.00000
  I2 I 0.32226 0.80130 0.99888 1.00000
Get direct link