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Hf2H5Se

Alexandria ALEX

Alex-ID: agm011720163 · Space group: I4mm (#107)

Basic Information

Formula
Hf2H5Se
Alex-ID
agm011720163
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
108.11
ų
Cell a
6.3519
Å
Cell b
6.3519
Å
Cell c
6.3519
Å
α angle
139.26
°
β angle
139.26
°
γ angle
58.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2H5Se
Hf
2.00 · 25.0%
H
5.00 · 62.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2213
eV/atom
Formation energy
-0.4276
eV/atom
Corrected total energy
-43.0167
eV
Raw total energy
-43.0167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1018_spg8

Decomposition

Hf4H15 HfH2Se HfH2

Computed at

2024-03-15 13:58:41

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: agm011720163).

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 agm011720163
data_agm011720163
_cell_length_a     6.35192
_cell_length_b     6.35192
_cell_length_c     6.35192
_cell_angle_alpha  139.26150
_cell_angle_beta   139.26150
_cell_angle_gamma  58.97634
_cell_volume       108.10691
_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 0.31682 0.81682 0.50000 1.00000
  Hf2 Hf 0.81682 0.31682 0.50000 1.00000
  H1 H 0.17662 0.17662 0.50555 1.00000
  H2 H 0.67107 0.17662 0.00000 1.00000
  H3 H 0.17662 0.67107 0.00000 1.00000
  H4 H 0.67107 0.67107 0.49445 1.00000
  H5 H 0.27345 0.27345 0.00000 1.00000
  Se1 Se 0.67464 0.67464 0.00000 1.00000
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