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Hf(ZrSe3)2

Alexandria ALEX

Alex-ID: agm005756799 · Space group: P-31m (#162)

Basic Information

Formula
Hf(ZrSe3)2
Alex-ID
agm005756799
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
251.42
ų
Cell a
6.7316
Å
Cell b
6.5672
Å
Cell c
6.5672
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(ZrSe3)2
Hf
1.00 · 11.1%
Zr
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3376
eV/atom
Corrected total energy
-60.0314
eV
Raw total energy
-60.0314
eV

Electronic Structure

Indirect band gap
0.4591
eV
Direct band gap
1.1539
eV
DOS at Fermi level
0.0238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1511_spg162

Decomposition

Hf(ZrSe3)2

Computed at

2023-07-09 12:59:02.426009

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: agm005756799).

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 agm005756799
data_agm005756799
_cell_length_a     6.73163
_cell_length_b     6.56717
_cell_length_c     6.56717
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.42454
_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 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.33333 0.66667 1.00000
  Zr2 Zr 0.50000 0.66667 0.33333 1.00000
  Se1 Se 0.26432 0.66992 1.00000 1.00000
  Se2 Se 0.26432 0.33008 0.33008 1.00000
  Se3 Se 0.26432 0.00000 0.66992 1.00000
  Se4 Se 0.73568 0.33008 0.00000 1.00000
  Se5 Se 0.73568 0.66992 0.66992 1.00000
  Se6 Se 0.73568 1.00000 0.33008 1.00000
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