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HfIBr3

Alexandria ALEX

Alex-ID: agm005752873 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
HfIBr3
Alex-ID
agm005752873
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
791.93
ų
Cell a
6.9497
Å
Cell b
8.0190
Å
Cell c
14.2102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfIBr3
Hf
4.00 · 20.0%
I
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-1.2044
eV/atom
Corrected total energy
-90.1776
eV
Raw total energy
-90.1776
eV

Electronic Structure

Indirect band gap
1.2764
eV
Direct band gap
1.2764
eV
DOS at Fermi level
-0.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3877_spg62

Decomposition

HfI4 HfBr4

Computed at

2023-07-02 23:41:55.098641

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: agm005752873).

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 agm005752873
data_agm005752873
_cell_length_a     6.94974
_cell_length_b     8.01900
_cell_length_c     14.21018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       791.93264
_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
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Hf4 Hf 0.00000 0.50000 0.50000 1.00000
  I1 I 0.76801 0.25000 0.40268 1.00000
  I2 I 0.73199 0.75000 0.90268 1.00000
  I3 I 0.23199 0.75000 0.59732 1.00000
  I4 I 0.26801 0.25000 0.09732 1.00000
  Br1 Br 0.26519 0.00227 0.86440 1.00000
  Br2 Br 0.23481 0.50227 0.36440 1.00000
  Br3 Br 0.23481 0.99773 0.36440 1.00000
  Br4 Br 0.73481 0.50227 0.13560 1.00000
  Br5 Br 0.73481 0.99773 0.13560 1.00000
  Br6 Br 0.76519 0.49773 0.63560 1.00000
  Br7 Br 0.76519 0.00227 0.63560 1.00000
  Br8 Br 0.26519 0.49773 0.86440 1.00000
  Br9 Br 0.70021 0.25000 0.91822 1.00000
  Br10 Br 0.79979 0.75000 0.41822 1.00000
  Br11 Br 0.29979 0.75000 0.08178 1.00000
  Br12 Br 0.20021 0.25000 0.58178 1.00000
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