Navigation

HEAS Data Platform · Materials Science Database

Li2Zr2MnSe6

Alexandria ALEX

Alex-ID: agm004584397 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Zr2MnSe6
Alex-ID
agm004584397
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.51
ų
Cell a
6.6718
Å
Cell b
6.6718
Å
Cell c
6.8582
Å
α angle
99.18
°
β angle
99.18
°
γ angle
120.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zr2MnSe6
Li
2.00 · 18.2%
Zr
2.00 · 18.2%
Mn
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.1446
eV/atom
Corrected total energy
-63.6281
eV
Raw total energy
-63.6281
eV

Electronic Structure

Indirect band gap
0.2107
eV
Direct band gap
0.2880
eV
DOS at Fermi level
0.6765
Total magnetisation
5.0087
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Li2ZrSe3 Li(ZrSe2)4 MnSe2 MnSe

Computed at

2022-06-24 01:29:07.112560

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: agm004584397).

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 agm004584397
data_agm004584397
_cell_length_a     6.67176
_cell_length_b     6.67176
_cell_length_c     6.85821
_cell_angle_alpha  99.18151
_cell_angle_beta   99.18151
_cell_angle_gamma  120.68400
_cell_volume       248.51089
_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 0.83095 0.16905 0.00000 1.00000
  Li2 Li 0.16905 0.83095 0.00000 1.00000
  Zr1 Zr 0.33415 0.66585 0.50000 1.00000
  Zr2 Zr 0.66585 0.33415 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75109 0.75109 0.73956 1.00000
  Se2 Se 0.07873 0.41566 0.74160 1.00000
  Se3 Se 0.24891 0.24891 0.26044 1.00000
  Se4 Se 0.41566 0.07873 0.74160 1.00000
  Se5 Se 0.92127 0.58434 0.25840 1.00000
  Se6 Se 0.58434 0.92127 0.25840 1.00000
Get direct link