Navigation

HEAS Data Platform · Materials Science Database

La6MnRu8

Alexandria ALEX

Alex-ID: agm072346754 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La6MnRu8
Alex-ID
agm072346754
Elements
3
Sites
15
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
328.31
ų
Cell a
10.0633
Å
Cell b
10.0633
Å
Cell c
10.0633
Å
α angle
156.25
°
β angle
126.46
°
γ angle
59.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6MnRu8
La
6.00 · 40.0%
Mn
1.00 · 6.7%
Ru
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.1119
eV/atom
Corrected total energy
-114.6190
eV
Raw total energy
-114.6190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
17.2599
Total magnetisation
3.2195
μB

Additional Information

Prototype ID

AB6C8_586_spg71

Decomposition

La5Ru3 Mn LaRu2

Computed at

2024-10-06 21:35:22.427646

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: agm072346754).

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 agm072346754
data_agm072346754
_cell_length_a     10.06331
_cell_length_b     10.06331
_cell_length_c     10.06331
_cell_angle_alpha  156.24610
_cell_angle_beta   126.45791
_cell_angle_gamma  59.36840
_cell_volume       328.30529
_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 0.13514 0.33105 0.80410 1.00000
  La2 La 0.78883 0.00000 0.78883 1.00000
  La3 La 0.47305 0.66895 0.80410 1.00000
  La4 La 0.86764 0.66884 0.19880 1.00000
  La5 La 0.21466 0.00000 0.21466 1.00000
  La6 La 0.52996 0.33116 0.19880 1.00000
  Mn1 Mn 0.50174 0.50000 0.00174 1.00000
  Ru1 Ru 0.41389 0.91237 0.50152 1.00000
  Ru2 Ru 0.58915 0.08763 0.50152 1.00000
  Ru3 Ru 0.16175 0.16009 0.00166 1.00000
  Ru4 Ru 0.07243 0.57091 0.50152 1.00000
  Ru5 Ru 0.24573 0.74459 0.50115 1.00000
  Ru6 Ru 0.84157 0.83991 0.00166 1.00000
  Ru7 Ru 0.93061 0.42909 0.50152 1.00000
  Ru8 Ru 0.75656 0.25541 0.50115 1.00000
Get direct link