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La2Sb2Ru

Alexandria ALEX

Alex-ID: agm011728512 · Space group: P1 (#1)

Basic Information

Formula
La2Sb2Ru
Alex-ID
agm011728512
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
448.19
ų
Cell a
6.6836
Å
Cell b
8.4718
Å
Cell c
9.1788
Å
α angle
106.86
°
β angle
87.83
°
γ angle
115.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sb2Ru
La
6.00 · 40.0%
Sb
6.00 · 40.0%
Ru
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1972
eV/atom
Formation energy
-0.8244
eV/atom
Corrected total energy
-94.4931
eV
Raw total energy
-94.4930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0598
eV
DOS at Fermi level
15.5083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5542_spg1

Decomposition

LaSb Ru

Computed at

2024-04-17 11:45:14

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: agm011728512).

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 agm011728512
data_agm011728512
_cell_length_a     6.68357
_cell_length_b     8.47184
_cell_length_c     9.17882
_cell_angle_alpha  106.86091
_cell_angle_beta   87.82691
_cell_angle_gamma  115.11110
_cell_volume       448.19233
_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 0.74738 0.93691 0.49997 1.00000
  La2 La 0.77672 0.94114 0.96785 1.00000
  La3 La 0.46029 0.27809 0.83020 1.00000
  La4 La 0.51841 0.27259 0.29811 1.00000
  La5 La 0.14941 0.61979 0.14716 1.00000
  La6 La 0.12050 0.62183 0.65133 1.00000
  Sb1 Sb 0.26274 0.96621 0.49300 1.00000
  Sb2 Sb 0.59994 0.58386 0.64751 1.00000
  Sb3 Sb 0.27166 0.94073 0.98564 1.00000
  Sb4 Sb 0.97143 0.28767 0.81458 1.00000
  Sb5 Sb 0.65670 0.63563 0.15187 1.00000
  Sb6 Sb 0.00542 0.26911 0.30028 1.00000
  Ru1 Ru 0.03991 0.96173 0.25266 1.00000
  Ru2 Ru 0.20010 0.27753 0.55153 1.00000
  Ru3 Ru 0.39889 0.54577 0.38136 1.00000
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