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Zr4SiSe3

Alexandria ALEX

Alex-ID: agm002242525 · Space group: Cm (#8)

Basic Information

Formula
Zr4SiSe3
Alex-ID
agm002242525
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
164.42
ų
Cell a
5.3333
Å
Cell b
5.5676
Å
Cell c
6.6212
Å
α angle
68.13
°
β angle
66.29
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4SiSe3
Si
1.00 · 12.5%
Se
3.00 · 37.5%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2240
eV/atom
Formation energy
-1.0214
eV/atom
Corrected total energy
-58.2585
eV
Raw total energy
-58.2585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
4.0704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

ZrSi ZrSe

Computed at

2023-03-26 21:04:15.530078

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: agm002242525).

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 agm002242525
data_agm002242525
_cell_length_a     5.33333
_cell_length_b     5.56756
_cell_length_c     6.62117
_cell_angle_alpha  68.12934
_cell_angle_beta   66.28953
_cell_angle_gamma  90.02513
_cell_volume       164.42294
_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
  Si1 Si 0.99841 0.02962 0.00597 1.00000
  Se1 Se 0.48432 0.48164 0.03374 1.00000
  Se2 Se 0.75718 0.29523 0.48644 1.00000
  Se3 Se 0.26194 0.68707 0.48063 1.00000
  Zr1 Zr 0.22793 0.14993 0.54437 1.00000
  Zr2 Zr 0.76363 0.80729 0.47763 1.00000
  Zr3 Zr 0.02080 0.56134 0.96066 1.00000
  Zr4 Zr 0.50702 0.00780 0.98866 1.00000
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