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Li(CaZn)2

Alexandria ALEX

Alex-ID: agm034621180 · Space group: Cmmm (#65)

Basic Information

Formula
Li(CaZn)2
Alex-ID
agm034621180
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
129.50
ų
Cell a
4.4281
Å
Cell b
3.9634
Å
Cell c
7.6701
Å
α angle
90.00
°
β angle
105.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CaZn)2
Li
1.00 · 20.0%
Ca
2.00 · 40.0%
Zn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.1742
eV/atom
Corrected total energy
-9.3452
eV
Raw total energy
-9.3452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

CaZn LiCaZn

Computed at

2025-04-15 19:27:29

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: agm034621180).

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 agm034621180
data_agm034621180
_cell_length_a     4.42815
_cell_length_b     3.96336
_cell_length_c     7.67012
_cell_angle_alpha  90.00000
_cell_angle_beta   105.83659
_cell_angle_gamma  90.00000
_cell_volume       129.50398
_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 0.50000 0.00000 0.50000 1.00000
  Ca1 Ca 0.86431 0.50000 0.23540 1.00000
  Ca2 Ca 0.13569 0.50000 0.76460 1.00000
  Zn1 Zn 0.29847 0.00000 0.10083 1.00000
  Zn2 Zn 0.70153 0.00000 0.89917 1.00000
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