Navigation

HEAS Data Platform · Materials Science Database

Hf(AlSe2)2

Alexandria ALEX

Alex-ID: agm003451684 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Hf(AlSe2)2
Alex-ID
agm003451684
Elements
3
Sites
7
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
185.64
ų
Cell a
6.2539
Å
Cell b
6.2539
Å
Cell c
6.2539
Å
α angle
105.72
°
β angle
105.72
°
γ angle
117.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(AlSe2)2
Hf
1.00 · 14.3%
Al
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4226
eV/atom
Formation energy
-0.5681
eV/atom
Corrected total energy
-35.3836
eV
Raw total energy
-35.3836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
3.6280
Total magnetisation
1.9996
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

HfAl3 HfSe2 Al2Se3

Computed at

2022-02-15 23:41:45.412242

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: agm003451684).

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 agm003451684
data_agm003451684
_cell_length_a     6.25391
_cell_length_b     6.25391
_cell_length_c     6.25391
_cell_angle_alpha  105.71816
_cell_angle_beta   105.71816
_cell_angle_gamma  117.27031
_cell_volume       185.64296
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.33639 0.17898 0.51537 1.00000
  Se2 Se 0.82102 0.33639 0.15741 1.00000
  Se3 Se 0.17898 0.66361 0.84259 1.00000
  Se4 Se 0.66361 0.82102 0.48463 1.00000
Get direct link