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Li17Ca2Zn3

Alexandria ALEX

Alex-ID: agm005572923 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li17Ca2Zn3
Alex-ID
agm005572923
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
480.72
ų
Cell a
7.8747
Å
Cell b
7.8747
Å
Cell c
7.8747
Å
α angle
83.97
°
β angle
83.97
°
γ angle
83.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li17Ca2Zn3
Li
17.00 · 77.3%
Ca
2.00 · 9.1%
Zn
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-39.8448
eV
Raw total energy
-39.8448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C17_5_spg166

Decomposition

LiCaZn Li2Zn Li

Computed at

2023-06-03 17:15:14.460345

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: agm005572923).

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 agm005572923
data_agm005572923
_cell_length_a     7.87465
_cell_length_b     7.87465
_cell_length_c     7.87465
_cell_angle_alpha  83.96501
_cell_angle_beta   83.96501
_cell_angle_gamma  83.96501
_cell_volume       480.72038
_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 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.73732 0.26268 1.00000
  Li5 Li 0.73732 0.26268 1.00000 1.00000
  Li6 Li 0.26268 1.00000 0.73732 1.00000
  Li7 Li 0.26268 0.73732 0.00000 1.00000
  Li8 Li 0.73732 0.00000 0.26268 1.00000
  Li9 Li 1.00000 0.26268 0.73732 1.00000
  Li10 Li 0.19054 0.66440 0.66440 1.00000
  Li11 Li 0.66440 0.66440 0.19054 1.00000
  Li12 Li 0.66440 0.19054 0.66440 1.00000
  Li13 Li 0.80946 0.33560 0.33560 1.00000
  Li14 Li 0.33560 0.33560 0.80946 1.00000
  Li15 Li 0.33560 0.80946 0.33560 1.00000
  Li16 Li 0.09871 0.09871 0.09871 1.00000
  Li17 Li 0.90129 0.90129 0.90129 1.00000
  Ca1 Ca 0.33577 0.33577 0.33577 1.00000
  Ca2 Ca 0.66423 0.66423 0.66423 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
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