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Ca(La2Ni)6

Alexandria ALEX

Alex-ID: agm006129786 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Ca(La2Ni)6
Alex-ID
agm006129786
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
563.18
ų
Cell a
9.0106
Å
Cell b
9.0106
Å
Cell c
9.0106
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(La2Ni)6
Ca
1.00 · 5.3%
La
12.00 · 63.2%
Ni
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.2088
eV/atom
Corrected total energy
-99.8015
eV
Raw total energy
-99.8015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

La3Ni4 Ca La

Computed at

2023-08-25 14:15:50.077032

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: agm006129786).

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 agm006129786
data_agm006129786
_cell_length_a     9.01064
_cell_length_b     9.01064
_cell_length_c     9.01064
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       563.17750
_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 0.31782 0.13145 0.81363 1.00000
  La2 La 0.31782 0.50418 0.18637 1.00000
  La3 La 0.68218 0.49582 0.81363 1.00000
  La4 La 0.68218 0.86855 0.18637 1.00000
  La5 La 0.13145 0.81363 0.31782 1.00000
  La6 La 0.50418 0.18637 0.31782 1.00000
  La7 La 0.49582 0.81363 0.68218 1.00000
  La8 La 0.86855 0.18637 0.68218 1.00000
  La9 La 0.81363 0.31782 0.13145 1.00000
  La10 La 0.18637 0.31782 0.50418 1.00000
  La11 La 0.81363 0.68218 0.49582 1.00000
  La12 La 0.18637 0.68218 0.86855 1.00000
  Ni1 Ni 0.37765 0.50000 0.87765 1.00000
  Ni2 Ni 0.62235 0.50000 0.12235 1.00000
  Ni3 Ni 0.50000 0.87765 0.37765 1.00000
  Ni4 Ni 0.50000 0.12235 0.62235 1.00000
  Ni5 Ni 0.87765 0.37765 0.50000 1.00000
  Ni6 Ni 0.12235 0.62235 0.50000 1.00000
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