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LaCe3Ni8

Alexandria ALEX

Alex-ID: agm006017944 · Space group: P3m1 (#156)

Basic Information

Formula
LaCe3Ni8
Alex-ID
agm006017944
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
189.28
ų
Cell a
5.0657
Å
Cell b
5.0657
Å
Cell c
8.5172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe3Ni8
La
1.00 · 8.3%
Ce
3.00 · 25.0%
Ni
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.3435
eV/atom
Corrected total energy
-73.1225
eV
Raw total energy
-73.1225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

CeNi3 La3Ni4 CeNi

Computed at

2023-09-08 14:53:50.501829

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: agm006017944).

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 agm006017944
data_agm006017944
_cell_length_a     5.06570
_cell_length_b     5.06570
_cell_length_c     8.51722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       189.28105
_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 0.00000 0.00000 0.56129 1.00000
  Ce1 Ce 0.66667 0.33333 0.43713 1.00000
  Ce2 Ce 0.66667 0.33333 0.05381 1.00000
  Ce3 Ce 0.00000 0.00000 0.94475 1.00000
  Ni1 Ni 0.33333 0.66667 0.49841 1.00000
  Ni2 Ni 0.33333 0.66667 0.00113 1.00000
  Ni3 Ni 0.49630 0.99260 0.75383 1.00000
  Ni4 Ni 0.49630 0.50370 0.75383 1.00000
  Ni5 Ni 0.00740 0.50370 0.75383 1.00000
  Ni6 Ni 0.17109 0.34218 0.24735 1.00000
  Ni7 Ni 0.17109 0.82891 0.24735 1.00000
  Ni8 Ni 0.65782 0.82891 0.24735 1.00000
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