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HfSeBr

Alexandria ALEX

Alex-ID: agm005635232 · Space group: Cmcm (#63)

Basic Information

Formula
HfSeBr
Alex-ID
agm005635232
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
172.60
ų
Cell a
3.7047
Å
Cell b
5.2474
Å
Cell c
9.0554
Å
α angle
90.00
°
β angle
101.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSeBr
Hf
2.00 · 33.3%
Se
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.2986
eV/atom
Corrected total energy
-38.0252
eV
Raw total energy
-38.0252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6550_spg4

Decomposition

HfSe2 HfSe HfBr4

Computed at

2023-06-18 10:19:51.674397

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: agm005635232).

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 agm005635232
data_agm005635232
_cell_length_a     3.70466
_cell_length_b     5.24741
_cell_length_c     9.05537
_cell_angle_alpha  90.00000
_cell_angle_beta   101.33437
_cell_angle_gamma  90.00000
_cell_volume       172.60189
_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 0.29400 0.25000 0.09151 1.00000
  Hf2 Hf 0.70600 0.75000 0.90849 1.00000
  Se1 Se 0.68732 0.25000 0.86948 1.00000
  Se2 Se 0.31268 0.75000 0.13052 1.00000
  Br1 Br 0.90212 0.25000 0.31664 1.00000
  Br2 Br 0.09788 0.75000 0.68336 1.00000
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