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La6CdNi2

Alexandria ALEX

Alex-ID: agm005698303 · Space group: Immm (#71)

Basic Information

Formula
La6CdNi2
Alex-ID
agm005698303
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
533.55
ų
Cell a
8.8658
Å
Cell b
8.8658
Å
Cell c
8.8658
Å
α angle
105.97
°
β angle
108.42
°
γ angle
114.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6CdNi2
La
12.00 · 66.7%
Cd
2.00 · 11.1%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.2301
eV/atom
Corrected total energy
-88.2539
eV
Raw total energy
-88.2539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
19.9999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

La3Ni4 La LaCd

Computed at

2023-07-12 21:59:35.360329

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: agm005698303).

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 agm005698303
data_agm005698303
_cell_length_a     8.86582
_cell_length_b     8.86582
_cell_length_c     8.86582
_cell_angle_alpha  105.97006
_cell_angle_beta   108.42103
_cell_angle_gamma  114.13373
_cell_volume       533.54530
_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 0.52380 0.70237 0.82143 1.00000
  La2 La 0.47620 0.29763 0.17857 1.00000
  La3 La 0.11906 0.29763 0.82143 1.00000
  La4 La 0.88094 0.70237 0.17857 1.00000
  La5 La 0.79615 0.77500 0.57114 1.00000
  La6 La 0.20385 0.22500 0.42886 1.00000
  La7 La 0.20385 0.77500 0.97885 1.00000
  La8 La 0.79615 0.22500 0.02115 1.00000
  La9 La 0.68991 0.36473 0.67483 1.00000
  La10 La 0.31009 0.63527 0.32517 1.00000
  La11 La 0.31009 0.98492 0.67483 1.00000
  La12 La 0.68991 0.01508 0.32517 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.37630 0.87630 1.00000
  Ni2 Ni 0.50000 0.62370 0.12370 1.00000
  Ni3 Ni 0.64350 1.00000 0.64350 1.00000
  Ni4 Ni 0.35650 0.00000 0.35650 1.00000
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