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Li(CaCr)2

Alexandria ALEX

Alex-ID: agm005407329 · Space group: I4/mmm (#139)

Basic Information

Formula
Li(CaCr)2
Alex-ID
agm005407329
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.69
ų
Cell a
11.1601
Å
Cell b
11.1601
Å
Cell c
11.1601
Å
α angle
163.08
°
β angle
163.08
°
γ angle
24.02
°

Composition

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

Energy & Stability

Energy above hull
0.5797
eV/atom
Formation energy
0.5761
eV/atom
Corrected total energy
-22.2844
eV
Raw total energy
-22.2844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.6117
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB2C2_168_spg139

Decomposition

Li2Ca Ca Cr

Computed at

2023-03-17 17:22:08.437813

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: agm005407329).

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 agm005407329
data_agm005407329
_cell_length_a     11.16009
_cell_length_b     11.16009
_cell_length_c     11.16009
_cell_angle_alpha  163.08133
_cell_angle_beta   163.08133
_cell_angle_gamma  24.01519
_cell_volume       117.68584
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.62665 0.62665 0.00000 1.00000
  Ca2 Ca 0.37335 0.37335 0.00000 1.00000
  Cr1 Cr 0.25000 0.75000 0.50000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
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