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LiZr2(SeO)2

Alexandria ALEX

Alex-ID: agm005231765 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
LiZr2(SeO)2
Alex-ID
agm005231765
Elements
4
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
132.28
ų
Cell a
3.4455
Å
Cell b
4.1203
Å
Cell c
9.3175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZr2(SeO)2
Li
1.00 · 14.3%
Zr
2.00 · 28.6%
Se
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3492
eV/atom
Formation energy
-2.0613
eV/atom
Corrected total energy
-50.3366
eV
Raw total energy
-48.9320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_449_spg25

Decomposition

LiZrSe2 ZrO2

Computed at

2023-04-20 23:36:35.615628

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: agm005231765).

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 agm005231765
data_agm005231765
_cell_length_a     3.44554
_cell_length_b     4.12032
_cell_length_c     9.31752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.27839
_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
  Li1 Li 0.50000 0.00000 0.67887 1.00000
  Zr1 Zr 0.00000 0.00000 0.00500 1.00000
  Zr2 Zr 0.50000 0.50000 0.24910 1.00000
  Se1 Se 0.00000 0.00000 0.31171 1.00000
  Se2 Se 0.50000 0.50000 0.54160 1.00000
  O1 O 0.50000 0.00000 0.88695 1.00000
  O2 O 0.00000 0.50000 0.06677 1.00000
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