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NaLiCa

Alexandria ALEX

Alex-ID: agm005602230 · Space group: P-3m1 (#164)

Basic Information

Formula
NaLiCa
Alex-ID
agm005602230
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
207.04
ų
Cell a
3.7550
Å
Cell b
3.7575
Å
Cell c
16.9484
Å
α angle
90.00
°
β angle
90.02
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiCa
Na
2.00 · 33.3%
Li
2.00 · 33.3%
Ca
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
0.0880
eV/atom
Corrected total energy
-9.9416
eV
Raw total energy
-9.9416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
5.5771
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC_2603_spg156

Decomposition

Li2Ca Na Ca

Computed at

2023-06-19 10:42:27.496574

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: agm005602230).

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 agm005602230
data_agm005602230
_cell_length_a     3.75503
_cell_length_b     3.75746
_cell_length_c     16.94838
_cell_angle_alpha  90.00297
_cell_angle_beta   90.02024
_cell_angle_gamma  59.97309
_cell_volume       207.03773
_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
  Na1 Na 0.63416 0.97505 0.69786 1.00000
  Na2 Na 0.96655 0.30884 0.88398 1.00000
  Li1 Li 0.62569 0.98086 0.35249 1.00000
  Li2 Li 0.95769 0.31474 0.22892 1.00000
  Ca1 Ca 0.29628 0.64514 0.50983 1.00000
  Ca2 Ca 0.29210 0.64703 0.07162 1.00000
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