Li5(ZrSe2)7
Alexandria ALEXAlex-ID: agm008017366 · Space group: C2/c (#15)
Basic Information
Formula
Li5(ZrSe2)7
Alex-ID
agm008017366
Elements
3
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,145.38
ų
Cell a
13.3814
Å
Cell b
13.3814
Å
Cell c
17.6597
Å
α angle
52.26
°
β angle
52.26
°
γ angle
27.82
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li5(ZrSe2)7
Li
10.00 · 19.2%
Zr
14.00 · 26.9%
Se
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0250
eV/atom
Formation energy
-1.3365
eV/atom
Corrected total energy
-306.0446
eV
Raw total energy
-306.0445
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.0586
Total magnetisation
10.0718
μB
Additional Information
Prototype ID
A5B7C14_0_spg15
Decomposition
LiZrSe2 Li(ZrSe2)2
Computed at
2024-09-14 02:27:24.950697
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: agm008017366).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008017366
data_agm008017366
_cell_length_a 13.38140
_cell_length_b 13.38140
_cell_length_c 17.65972
_cell_angle_alpha 52.26243
_cell_angle_beta 52.26243
_cell_angle_gamma 27.81831
_cell_volume 1145.37690
_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 0.57389 0.07344 0.49985 1.00000
Li2 Li 0.00000 0.50000 0.50000 1.00000
Li3 Li 0.78637 0.28443 0.00014 1.00000
Li4 Li 0.71557 0.21363 0.49986 1.00000
Li5 Li 0.42611 0.92656 0.50015 1.00000
Li6 Li 0.21363 0.71557 0.99986 1.00000
Li7 Li 0.28443 0.78637 0.50014 1.00000
Li8 Li 0.07344 0.57389 0.99985 1.00000
Li9 Li 0.92656 0.42611 0.00015 1.00000
Li10 Li 0.50000 0.00000 0.00000 1.00000
Zr1 Zr 0.89043 0.39538 0.74975 1.00000
Zr2 Zr 0.67688 0.18059 0.25008 1.00000
Zr3 Zr 0.75018 0.24982 0.75000 1.00000
Zr4 Zr 0.32312 0.81941 0.74992 1.00000
Zr5 Zr 0.10957 0.60462 0.25025 1.00000
Zr6 Zr 0.60462 0.10957 0.75025 1.00000
Zr7 Zr 0.96264 0.46494 0.25158 1.00000
Zr8 Zr 0.18059 0.67688 0.75008 1.00000
Zr9 Zr 0.81941 0.32312 0.24992 1.00000
Zr10 Zr 0.53506 0.03736 0.24842 1.00000
Zr11 Zr 0.03736 0.53506 0.74842 1.00000
Zr12 Zr 0.39538 0.89043 0.24975 1.00000
Zr13 Zr 0.24982 0.75018 0.25000 1.00000
Zr14 Zr 0.46494 0.96264 0.75158 1.00000
Se1 Se 0.28059 0.11321 0.62423 1.00000
Se2 Se 0.70868 0.54120 0.62471 1.00000
Se3 Se 0.60131 0.43433 0.87486 1.00000
Se4 Se 0.39869 0.56567 0.12514 1.00000
Se5 Se 0.29132 0.45880 0.37529 1.00000
Se6 Se 0.56567 0.39869 0.62514 1.00000
Se7 Se 0.15004 0.31423 0.37505 1.00000
Se8 Se 0.17192 0.00708 0.87392 1.00000
Se9 Se 0.25485 0.42319 0.12536 1.00000
Se10 Se 0.45880 0.29132 0.87529 1.00000
Se11 Se 0.42319 0.25485 0.62536 1.00000
Se12 Se 0.13659 0.97007 0.62533 1.00000
Se13 Se 0.31423 0.15004 0.87505 1.00000
Se14 Se 0.71941 0.88679 0.37577 1.00000
Se15 Se 0.11321 0.28059 0.12423 1.00000
Se16 Se 0.00708 0.17192 0.37392 1.00000
Se17 Se 0.82808 0.99292 0.12608 1.00000
Se18 Se 0.02993 0.86341 0.87467 1.00000
Se19 Se 0.99292 0.82808 0.62608 1.00000
Se20 Se 0.88679 0.71941 0.87577 1.00000
Se21 Se 0.57681 0.74515 0.37464 1.00000
Se22 Se 0.68577 0.84996 0.12495 1.00000
Se23 Se 0.97007 0.13659 0.12533 1.00000
Se24 Se 0.84996 0.68577 0.62495 1.00000
Se25 Se 0.74515 0.57681 0.87464 1.00000
Se26 Se 0.54120 0.70868 0.12471 1.00000
Se27 Se 0.43433 0.60131 0.37486 1.00000
Se28 Se 0.86341 0.02993 0.37467 1.00000
