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Li10CaZn2

Alexandria ALEX

Alex-ID: agm003386291 · Space group: Fmmm (#69)

Basic Information

Formula
Li10CaZn2
Alex-ID
agm003386291
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
260.34
ų
Cell a
5.4186
Å
Cell b
7.3439
Å
Cell c
7.5422
Å
α angle
82.38
°
β angle
68.95
°
γ angle
68.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li10CaZn2
Li
10.00 · 76.9%
Ca
1.00 · 7.7%
Zn
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.0580
eV/atom
Corrected total energy
-24.4501
eV
Raw total energy
-24.4501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
5.3432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

LiCaZn Li2Zn Li

Computed at

2022-02-12 11:26:49.861140

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: agm003386291).

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 agm003386291
data_agm003386291
_cell_length_a     5.41857
_cell_length_b     7.34395
_cell_length_c     7.54215
_cell_angle_alpha  82.38470
_cell_angle_beta   68.94775
_cell_angle_gamma  68.35133
_cell_volume       260.34052
_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 0.35323 0.63239 0.66114 1.00000
  Li2 Li 0.64677 0.36761 0.33886 1.00000
  Li3 Li 0.98562 0.36761 0.66114 1.00000
  Li4 Li 0.01438 0.63239 0.33886 1.00000
  Li5 Li 0.00000 0.00000 0.50000 1.00000
  Li6 Li 0.50000 0.00000 0.50000 1.00000
  Li7 Li 0.28134 0.22737 0.20995 1.00000
  Li8 Li 0.71866 0.77263 0.79005 1.00000
  Li9 Li 0.50871 0.77263 0.20995 1.00000
  Li10 Li 0.49129 0.22737 0.79005 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
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