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La6CeMg

Alexandria ALEX

Alex-ID: agm005773791 · Space group: I4/mmm (#139)

Basic Information

Formula
La6CeMg
Alex-ID
agm005773791
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
270.83
ų
Cell a
5.9572
Å
Cell b
5.9572
Å
Cell c
8.7170
Å
α angle
70.02
°
β angle
70.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6CeMg
La
6.00 · 75.0%
Ce
1.00 · 12.5%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
0.0546
eV/atom
Corrected total energy
-36.6562
eV
Raw total energy
-36.6562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
14.2901
Total magnetisation
0.3680
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

La Ce LaMg

Computed at

2023-07-24 23:51:07.211757

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: agm005773791).

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 agm005773791
data_agm005773791
_cell_length_a     5.95717
_cell_length_b     5.95718
_cell_length_c     8.71699
_cell_angle_alpha  70.01941
_cell_angle_beta   70.01880
_cell_angle_gamma  90.00000
_cell_volume       270.82930
_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 0.73791 0.73791 0.52418 1.00000
  La2 La 0.60907 0.10910 0.78182 1.00000
  La3 La 0.10907 0.60910 0.78182 1.00000
  La4 La 0.39093 0.89090 0.21818 1.00000
  La5 La 0.26209 0.26209 0.47582 1.00000
  La6 La 0.89093 0.39090 0.21818 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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