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HoBiBrO2

Alexandria ALEX

Alex-ID: agm002297574 · Space group: P2_1/m (#11)

Basic Information

Formula
HoBiBrO2
Alex-ID
agm002297574
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
209.02
ų
Cell a
3.7091
Å
Cell b
7.0374
Å
Cell c
8.4089
Å
α angle
107.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoBiBrO2
O
4.00 · 40.0%
Bi
2.00 · 20.0%
Br
2.00 · 20.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2554
eV/atom
Formation energy
-2.2739
eV/atom
Corrected total energy
-62.8363
eV
Raw total energy
-60.0271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1153
eV
DOS at Fermi level
1.7488
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_118_spg11

Decomposition

BiBrO BiBr3 Ho2O3 Bi

Computed at

2023-03-26 11:52:33.893547

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: agm002297574).

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 agm002297574
data_agm002297574
_cell_length_a     3.70906
_cell_length_b     7.03745
_cell_length_c     8.40895
_cell_angle_alpha  107.77086
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.02010
_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
  O1 O 0.75000 0.56550 0.64022 1.00000
  O2 O 0.25000 0.43450 0.35978 1.00000
  O3 O 0.75000 0.51232 0.12568 1.00000
  O4 O 0.25000 0.48768 0.87432 1.00000
  Bi1 Bi 0.25000 0.30392 0.56391 1.00000
  Bi2 Bi 0.75000 0.69608 0.43609 1.00000
  Br1 Br 0.25000 0.94410 0.16467 1.00000
  Br2 Br 0.75000 0.05590 0.83533 1.00000
  Ho1 Ho 0.25000 0.33929 0.08070 1.00000
  Ho2 Ho 0.75000 0.66071 0.91930 1.00000
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