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Zr5Se3

Alexandria ALEX

Alex-ID: agm005494827 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Zr5Se3
Alex-ID
agm005494827
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
158.54
ų
Cell a
5.8218
Å
Cell b
5.8218
Å
Cell c
4.6923
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Se3
Zr
5.00 · 62.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3271
eV/atom
Formation energy
-0.7086
eV/atom
Corrected total energy
-58.8813
eV
Raw total energy
-58.8813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
5.7662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_153_spg65

Decomposition

Zr2Se ZrSe

Computed at

2023-03-19 04:00:06.602059

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: agm005494827).

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 agm005494827
data_agm005494827
_cell_length_a     5.82182
_cell_length_b     5.82182
_cell_length_c     4.69227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.54771
_cell_volume       158.53714
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  Zr4 Zr 0.29331 0.29331 0.50000 1.00000
  Zr5 Zr 0.70669 0.70669 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.79132 0.20868 0.50000 1.00000
  Se3 Se 0.20868 0.79132 0.50000 1.00000
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