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Li2Zr2TiSe6

Alexandria ALEX

Alex-ID: agm004580206 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Zr2TiSe6
Alex-ID
agm004580206
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.76
ų
Cell a
6.4439
Å
Cell b
6.4439
Å
Cell c
6.9582
Å
α angle
99.05
°
β angle
99.05
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zr2TiSe6
Li
2.00 · 18.2%
Zr
2.00 · 18.2%
Ti
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-1.2941
eV/atom
Corrected total energy
-63.9973
eV
Raw total energy
-63.9973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
5.4330
Total magnetisation
0.3011
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Li(ZrSe2)2 Li2ZrSe3 Ti3Se4

Computed at

2022-06-24 03:04:42.763192

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: agm004580206).

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 agm004580206
data_agm004580206
_cell_length_a     6.44387
_cell_length_b     6.44387
_cell_length_c     6.95821
_cell_angle_alpha  99.04804
_cell_angle_beta   99.04804
_cell_angle_gamma  119.91320
_cell_volume       237.76283
_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 0.82798 0.17202 0.00000 1.00000
  Li2 Li 0.17202 0.82798 0.00000 1.00000
  Zr1 Zr 0.33313 0.66687 0.50000 1.00000
  Zr2 Zr 0.66687 0.33313 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.76050 0.76050 0.74390 1.00000
  Se2 Se 0.08486 0.40553 0.74508 1.00000
  Se3 Se 0.23950 0.23950 0.25610 1.00000
  Se4 Se 0.40553 0.08486 0.74508 1.00000
  Se5 Se 0.91514 0.59447 0.25492 1.00000
  Se6 Se 0.59447 0.91514 0.25492 1.00000
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