Navigation

HEAS Data Platform · Materials Science Database

La3Mg3Ru4

Alexandria ALEX

Alex-ID: agm008604491 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
La3Mg3Ru4
Alex-ID
agm008604491
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
218.02
ų
Cell a
7.2256
Å
Cell b
7.2256
Å
Cell c
4.1758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Mg3Ru4
La
3.00 · 30.0%
Mg
3.00 · 30.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-0.0496
eV/atom
Corrected total energy
-57.1659
eV
Raw total energy
-57.1659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

LaMgRu Mg3Ru2 LaRu2

Computed at

2024-03-17 09:43:54.294447

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: agm008604491).

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 agm008604491
data_agm008604491
_cell_length_a     7.22564
_cell_length_b     7.22564
_cell_length_c     4.17584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.01245
_cell_volume       218.02009
_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 0.83385 0.83385 0.50000 1.00000
  La2 La 0.32250 0.67275 0.50000 1.00000
  La3 La 0.67275 0.32250 0.50000 1.00000
  Mg1 Mg 0.48984 0.00646 0.00000 1.00000
  Mg2 Mg 0.00646 0.48984 0.00000 1.00000
  Mg3 Mg 0.17222 0.17222 0.50000 1.00000
  Ru1 Ru 0.62973 0.62973 0.00000 1.00000
  Ru2 Ru 0.36406 0.36406 0.00000 1.00000
  Ru3 Ru 0.87599 0.13261 0.00000 1.00000
  Ru4 Ru 0.13261 0.87599 0.00000 1.00000
Get direct link