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La2Mg6Ru

Alexandria ALEX

Alex-ID: agm097397103 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La2Mg6Ru
Alex-ID
agm097397103
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
234.76
ų
Cell a
4.9840
Å
Cell b
4.9840
Å
Cell c
9.4508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Mg6Ru
La
2.00 · 22.2%
Mg
6.00 · 66.7%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1554
eV/atom
Formation energy
-0.0117
eV/atom
Corrected total energy
-28.8034
eV
Raw total energy
-28.8034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
10.9723
Total magnetisation
0.8740
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

LaMg5Ru LaMg2Ru LaMg3

Computed at

2025-04-07 01:35:13

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: agm097397103).

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 agm097397103
data_agm097397103
_cell_length_a     4.98396
_cell_length_b     4.98396
_cell_length_c     9.45081
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.75677
_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 0.76477 1.00000
  La2 La 0.00000 0.00000 0.23523 1.00000
  Mg1 Mg 0.50000 0.50000 0.72696 1.00000
  Mg2 Mg 0.50000 0.50000 0.27304 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.50000 0.50000 1.00000
  Mg5 Mg 0.50000 0.00000 0.00000 1.00000
  Mg6 Mg 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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