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La6AlCo2

Alexandria ALEX

Alex-ID: agm005706659 · Space group: Immm (#71)

Basic Information

Formula
La6AlCo2
Alex-ID
agm005706659
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
509.70
ų
Cell a
8.7365
Å
Cell b
8.7365
Å
Cell c
8.7365
Å
α angle
105.32
°
β angle
108.52
°
γ angle
114.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6AlCo2
La
12.00 · 66.7%
Al
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.1861
eV/atom
Corrected total energy
-98.4655
eV
Raw total energy
-98.4655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
17.9552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

LaAl La4Co AlCo

Computed at

2023-07-06 12:19:56.254782

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: agm005706659).

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 agm005706659
data_agm005706659
_cell_length_a     8.73646
_cell_length_b     8.73646
_cell_length_c     8.73646
_cell_angle_alpha  105.32255
_cell_angle_beta   108.51962
_cell_angle_gamma  114.71584
_cell_volume       509.69798
_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
  La1 La 0.53095 0.70276 0.82820 1.00000
  La2 La 0.46905 0.29724 0.17180 1.00000
  La3 La 0.12544 0.29724 0.82820 1.00000
  La4 La 0.87456 0.70276 0.17180 1.00000
  La5 La 0.80361 0.77074 0.57435 1.00000
  La6 La 0.19639 0.22926 0.42565 1.00000
  La7 La 0.19639 0.77074 0.96713 1.00000
  La8 La 0.80361 0.22926 0.03287 1.00000
  La9 La 0.68584 0.35272 0.66687 1.00000
  La10 La 0.31416 0.64728 0.33313 1.00000
  La11 La 0.31416 0.98103 0.66687 1.00000
  La12 La 0.68584 0.01897 0.33313 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.35590 0.85590 1.00000
  Co2 Co 0.50000 0.64410 0.14410 1.00000
  Co3 Co 0.73406 1.00000 0.73406 1.00000
  Co4 Co 0.26594 0.00000 0.26594 1.00000
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