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HfIBr3

Alexandria ALEX

Alex-ID: agm003722945 · Space group: Pmn2_1 (#31)

Basic Information

Formula
HfIBr3
Alex-ID
agm003722945
Elements
3
Sites
10
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
384.75
ų
Cell a
6.4118
Å
Cell b
7.8852
Å
Cell c
7.6099
Å
α angle
89.98
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfIBr3
Hf
2.00 · 20.0%
I
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-1.1686
eV/atom
Corrected total energy
-44.7306
eV
Raw total energy
-44.7306
eV

Electronic Structure

Indirect band gap
1.2149
eV
Direct band gap
1.2179
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4926_spg31

Decomposition

HfI4 HfBr4

Computed at

2022-04-15 11:59:14.295117

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: agm003722945).

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 agm003722945
data_agm003722945
_cell_length_a     6.41183
_cell_length_b     7.88522
_cell_length_c     7.60987
_cell_angle_alpha  89.97563
_cell_angle_beta   90.00063
_cell_angle_gamma  90.00517
_cell_volume       384.74528
_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 0.17797 0.67390 0.70074 1.00000
  Hf2 Hf 0.67795 0.67887 0.20075 1.00000
  I1 I 0.38042 0.36935 0.70091 1.00000
  I2 I 0.88042 0.98347 0.20065 1.00000
  Br1 Br 0.47007 0.41053 0.20086 1.00000
  Br2 Br 0.42484 0.81520 0.94772 1.00000
  Br3 Br 0.92480 0.53755 0.44783 1.00000
  Br4 Br 0.97006 0.94222 0.70065 1.00000
  Br5 Br 0.92484 0.53757 0.95385 1.00000
  Br6 Br 0.42488 0.81522 0.45374 1.00000
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