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Li4Zn10Os

Alexandria ALEX

Alex-ID: agm005999906 · Space group: C2/m (#12)

Basic Information

Formula
Li4Zn10Os
Alex-ID
agm005999906
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.93
ų
Cell a
9.5194
Å
Cell b
7.4463
Å
Cell c
6.6251
Å
α angle
68.85
°
β angle
44.07
°
γ angle
50.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn10Os
Li
4.00 · 26.7%
Zn
10.00 · 66.7%
Os
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.0317
eV/atom
Corrected total energy
-32.1429
eV
Raw total energy
-32.1429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
5.4623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_74_spg12

Decomposition

LiZn2 LiZn3 Os

Computed at

2023-08-08 08:59:08.711679

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: agm005999906).

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 agm005999906
data_agm005999906
_cell_length_a     9.51941
_cell_length_b     7.44635
_cell_length_c     6.62513
_cell_angle_alpha  68.84909
_cell_angle_beta   44.07486
_cell_angle_gamma  50.26782
_cell_volume       246.93401
_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 0.71392 0.52558 0.04657 1.00000
  Li2 Li 0.72513 0.92233 0.62740 1.00000
  Li3 Li 0.27487 0.07767 0.37260 1.00000
  Li4 Li 0.28608 0.47442 0.95343 1.00000
  Zn1 Zn 0.13220 0.50000 0.50000 1.00000
  Zn2 Zn 0.74318 0.20235 0.85972 1.00000
  Zn3 Zn 0.80317 0.26027 0.41099 1.00000
  Zn4 Zn 0.47443 0.73973 0.58901 1.00000
  Zn5 Zn 0.80525 0.79765 0.14028 1.00000
  Zn6 Zn 0.25682 0.79765 0.14028 1.00000
  Zn7 Zn 0.86780 0.50000 0.50000 1.00000
  Zn8 Zn 0.19475 0.20235 0.85972 1.00000
  Zn9 Zn 0.52557 0.26027 0.41099 1.00000
  Zn10 Zn 0.19683 0.73973 0.58901 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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