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HEAS Data Platform · Materials Science Database

La8Ce6Ni

Alexandria ALEX

Alex-ID: agm072125692 · Space group: R-3 (#148)

Basic Information

Formula
La8Ce6Ni
Alex-ID
agm072125692
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
470.53
ų
Cell a
8.0877
Å
Cell b
8.0877
Å
Cell c
8.0877
Å
α angle
72.88
°
β angle
72.88
°
γ angle
72.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Ce6Ni
La
8.00 · 53.3%
Ce
6.00 · 40.0%
Ni
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
0.0599
eV/atom
Corrected total energy
-79.9076
eV
Raw total energy
-79.9076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.0857
Total magnetisation
2.1493
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

La3Ni4 La Ce

Computed at

2024-10-06 22:34:42.343586

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: agm072125692).

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 agm072125692
data_agm072125692
_cell_length_a     8.08769
_cell_length_b     8.08769
_cell_length_c     8.08769
_cell_angle_alpha  72.88133
_cell_angle_beta   72.88133
_cell_angle_gamma  72.88133
_cell_volume       470.52553
_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 0.73963 0.73963 0.73963 1.00000
  La2 La 0.26037 0.26037 0.26037 1.00000
  La3 La 0.12825 0.65357 0.95567 1.00000
  La4 La 0.65357 0.95567 0.12825 1.00000
  La5 La 0.95567 0.12825 0.65357 1.00000
  La6 La 0.87175 0.34643 0.04433 1.00000
  La7 La 0.34643 0.04433 0.87175 1.00000
  La8 La 0.04433 0.87175 0.34643 1.00000
  Ce1 Ce 0.80819 0.52465 0.40697 1.00000
  Ce2 Ce 0.52465 0.40697 0.80819 1.00000
  Ce3 Ce 0.40697 0.80819 0.52465 1.00000
  Ce4 Ce 0.19181 0.47535 0.59303 1.00000
  Ce5 Ce 0.47535 0.59303 0.19181 1.00000
  Ce6 Ce 0.59303 0.19181 0.47535 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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