Navigation

HEAS Data Platform · Materials Science Database

Hf2BiSe6

Alexandria ALEX

Alex-ID: agm005756806 · Space group: C2/m (#12)

Basic Information

Formula
Hf2BiSe6
Alex-ID
agm005756806
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.76
ų
Cell a
3.7853
Å
Cell b
8.0048
Å
Cell c
9.3558
Å
α angle
106.45
°
β angle
101.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2BiSe6
Hf
2.00 · 22.2%
Bi
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.9348
eV/atom
Corrected total energy
-53.1446
eV
Raw total energy
-53.1446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

HfSe5 Bi2Se3 HfSe2

Computed at

2023-07-09 12:57:41.164258

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: agm005756806).

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 agm005756806
data_agm005756806
_cell_length_a     3.78528
_cell_length_b     8.00477
_cell_length_c     9.35579
_cell_angle_alpha  106.45326
_cell_angle_beta   101.67125
_cell_angle_gamma  90.00000
_cell_volume       265.75762
_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 0.83051 0.66100 0.66103 1.00000
  Hf2 Hf 0.16949 0.33900 0.33897 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.33253 0.89807 0.66506 1.00000
  Se2 Se 0.01893 0.28359 0.03785 1.00000
  Se3 Se 0.67658 0.58503 0.35315 1.00000
  Se4 Se 0.98107 0.71641 0.96215 1.00000
  Se5 Se 0.66747 0.10193 0.33494 1.00000
  Se6 Se 0.32342 0.41497 0.64685 1.00000
Get direct link