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ZrSe2

Alexandria ALEX

Alex-ID: agm005445046 · Space group: Cm (#8)

Basic Information

Formula
ZrSe2
Alex-ID
agm005445046
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
138.43
ų
Cell a
5.1860
Å
Cell b
5.1860
Å
Cell c
7.8750
Å
α angle
80.68
°
β angle
80.68
°
γ angle
41.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSe2
Zr
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2298
eV/atom
Formation energy
-1.1019
eV/atom
Corrected total energy
-37.6703
eV
Raw total energy
-37.6703
eV

Electronic Structure

Indirect band gap
0.2263
eV
Direct band gap
0.2304
eV
DOS at Fermi level
0.8005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1933_spg8

Decomposition

ZrSe2

Computed at

2023-03-21 21:24:32.443309

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: agm005445046).

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 agm005445046
data_agm005445046
_cell_length_a     5.18598
_cell_length_b     5.18598
_cell_length_c     7.87504
_cell_angle_alpha  80.67802
_cell_angle_beta   80.67802
_cell_angle_gamma  41.57705
_cell_volume       138.42662
_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
  Zr1 Zr 0.96615 0.96615 0.63249 1.00000
  Zr2 Zr 0.20875 0.20875 0.94159 1.00000
  Se1 Se 0.91293 0.91293 0.97666 1.00000
  Se2 Se 0.41918 0.41918 0.39409 1.00000
  Se3 Se 0.67570 0.67570 0.68185 1.00000
  Se4 Se 0.65063 0.65063 0.20665 1.00000
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