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HoBi3I5

Alexandria ALEX

Alex-ID: agm072219641 · Space group: P1 (#1)

Basic Information

Formula
HoBi3I5
Alex-ID
agm072219641
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
413.62
ų
Cell a
4.3458
Å
Cell b
8.0435
Å
Cell c
12.2626
Å
α angle
88.10
°
β angle
88.65
°
γ angle
104.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoBi3I5
Ho
1.00 · 11.1%
Bi
3.00 · 33.3%
I
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
-0.6279
eV/atom
Corrected total energy
-29.6230
eV
Raw total energy
-29.6230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1497_spg1

Decomposition

BiI3 Bi HoI3

Computed at

2024-09-24 13:01:31.904584

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: agm072219641).

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 agm072219641
data_agm072219641
_cell_length_a     4.34582
_cell_length_b     8.04347
_cell_length_c     12.26264
_cell_angle_alpha  88.09662
_cell_angle_beta   88.64551
_cell_angle_gamma  104.98128
_cell_volume       413.61823
_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 0.96472 0.95056 0.98763 1.00000
  Bi1 Bi 0.12962 0.21467 0.44137 1.00000
  Bi2 Bi 0.51279 0.98358 0.54863 1.00000
  Bi3 Bi 0.68475 0.35386 0.63727 1.00000
  I1 I 0.81995 0.61179 0.44709 1.00000
  I2 I 0.04499 0.16977 0.18329 1.00000
  I3 I 0.90207 0.78799 0.77443 1.00000
  I4 I 0.34690 0.71866 0.07955 1.00000
  I5 I 0.59421 0.20912 0.90075 1.00000
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