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CaLa5

Alexandria ALEX

Alex-ID: agm010190922 · Space group: P-3m1 (#164)

Basic Information

Formula
CaLa5
Alex-ID
agm010190922
Elements
2
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
226.49
ų
Cell a
3.7504
Å
Cell b
3.7504
Å
Cell c
18.5931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa5
Ca
1.00 · 16.7%
La
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
0.0186
eV/atom
Corrected total energy
-26.5278
eV
Raw total energy
-26.5278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_379_spg164

Decomposition

La Ca

Computed at

2024-04-21 10:25:33.654540

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: agm010190922).

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 agm010190922
data_agm010190922
_cell_length_a     3.75042
_cell_length_b     3.75042
_cell_length_c     18.59307
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       226.48631
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  La1 La 0.66667 0.33333 0.82446 1.00000
  La2 La 0.33333 0.66667 0.66491 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.66667 0.33333 0.33509 1.00000
  La5 La 0.33333 0.66667 0.17554 1.00000
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