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LaMg(SnRu)2

Alexandria ALEX

Alex-ID: agm050494841 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
LaMg(SnRu)2
Alex-ID
agm050494841
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
130.19
ų
Cell a
4.5382
Å
Cell b
4.5382
Å
Cell c
7.2994
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMg(SnRu)2
La
1.00 · 16.7%
Mg
1.00 · 16.7%
Sn
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.3808
eV/atom
Corrected total energy
-35.3643
eV
Raw total energy
-35.3643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

LaSn3Ru LaSnRu Mg3Ru2 Ru

Computed at

2025-04-13 23:20:24

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: agm050494841).

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 agm050494841
data_agm050494841
_cell_length_a     4.53816
_cell_length_b     4.53816
_cell_length_c     7.29937
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       130.18966
_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 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.66667 0.33333 0.77309 1.00000
  Sn2 Sn 0.33333 0.66667 0.22691 1.00000
  Ru1 Ru 0.66667 0.33333 0.14258 1.00000
  Ru2 Ru 0.33333 0.66667 0.85742 1.00000
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