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LiZr4Os3

Alexandria ALEX

Alex-ID: agm005993729 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
LiZr4Os3
Alex-ID
agm005993729
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
142.62
ų
Cell a
3.2735
Å
Cell b
4.6667
Å
Cell c
9.3359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZr4Os3
Os
3.00 · 37.5%
Zr
4.00 · 50.0%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.4001
eV/atom
Corrected total energy
-72.9962
eV
Raw total energy
-72.9962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

LiZr4Os3

Computed at

2023-09-29 05:01:48.956726

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: agm005993729).

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 agm005993729
data_agm005993729
_cell_length_a     3.27353
_cell_length_b     4.66669
_cell_length_c     9.33590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.62026
_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
  Os1 Os 0.50000 0.00000 0.24818 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.50000 0.00000 0.75182 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.74833 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Zr4 Zr 0.00000 0.50000 0.25167 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
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