Navigation

HEAS Data Platform · Materials Science Database

La5(CeMg)2

Alexandria ALEX

Alex-ID: agm009490359 · Space group: P-1 (#2)

Basic Information

Formula
La5(CeMg)2
Alex-ID
agm009490359
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
287.39
ų
Cell a
6.1922
Å
Cell b
6.1933
Å
Cell c
7.8612
Å
α angle
75.75
°
β angle
83.84
°
γ angle
80.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(CeMg)2
La
5.00 · 55.6%
Ce
2.00 · 22.2%
Mg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
0.0591
eV/atom
Corrected total energy
-39.1625
eV
Raw total energy
-39.1625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
19.3179
Total magnetisation
1.8512
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

La Ce LaMg

Computed at

2024-07-10 10:04:03.966958

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: agm009490359).

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 agm009490359
data_agm009490359
_cell_length_a     6.19221
_cell_length_b     6.19331
_cell_length_c     7.86119
_cell_angle_alpha  75.74599
_cell_angle_beta   83.83779
_cell_angle_gamma  80.37636
_cell_volume       287.39336
_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 0.76317 0.89486 0.46238 1.00000
  La2 La 0.23683 0.10514 0.53762 1.00000
  La3 La 0.87709 0.44294 0.23000 1.00000
  La4 La 0.12291 0.55706 0.77000 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.65904 0.34900 0.67194 1.00000
  Ce2 Ce 0.34096 0.65100 0.32806 1.00000
  Mg1 Mg 0.55372 0.78667 0.89521 1.00000
  Mg2 Mg 0.44628 0.21333 0.10479 1.00000
Get direct link