Navigation

HEAS Data Platform · Materials Science Database

LaCe2Ru

Alexandria ALEX

Alex-ID: agm005106922 · Space group: R3m (#160)

Basic Information

Formula
LaCe2Ru
Alex-ID
agm005106922
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
118.45
ų
Cell a
3.9178
Å
Cell b
3.9178
Å
Cell c
9.1930
Å
α angle
77.70
°
β angle
77.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2Ru
La
1.00 · 25.0%
Ce
2.00 · 50.0%
Ru
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-0.0965
eV/atom
Corrected total energy
-26.4570
eV
Raw total energy
-26.4570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
8.9307
Total magnetisation
0.4795
μB

Additional Information

Prototype ID

ABC2_6569_spg8

Decomposition

La2CeRu Ce16Ru9 Ce

Computed at

2022-07-06 21:16:26.723740

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: agm005106922).

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 agm005106922
data_agm005106922
_cell_length_a     3.91784
_cell_length_b     3.91784
_cell_length_c     9.19302
_cell_angle_alpha  77.69663
_cell_angle_beta   77.69663
_cell_angle_gamma  60.00000
_cell_volume       118.44615
_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 0.50180 0.50180 0.49459 1.00000
  Ce1 Ce 0.05891 0.05891 0.82328 1.00000
  Ce2 Ce 0.27486 0.27486 0.17543 1.00000
  Ru1 Ru 0.66443 0.66443 0.00670 1.00000
Get direct link