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La2B7Ru12

Alexandria ALEX

Alex-ID: agm005662701 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
La2B7Ru12
Alex-ID
agm005662701
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
271.68
ų
Cell a
2.9275
Å
Cell b
10.3517
Å
Cell c
10.3517
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2B7Ru12
La
2.00 · 9.5%
B
7.00 · 33.3%
Ru
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2459
eV/atom
Formation energy
-0.1254
eV/atom
Corrected total energy
-170.5402
eV
Raw total energy
-170.5401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_15_spg174

Decomposition

La(BRu)4 La(BRu)2 Ru

Computed at

2023-06-22 10:00:48.273079

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: agm005662701).

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 agm005662701
data_agm005662701
_cell_length_a     2.92748
_cell_length_b     10.35175
_cell_length_c     10.35173
_cell_angle_alpha  119.99992
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       271.67642
_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 0.50000 0.00000 1.00000 1.00000
  La2 La 1.00000 0.66666 0.33333 1.00000
  B1 B 0.00000 0.33334 0.66667 1.00000
  B2 B 1.00000 0.07195 0.78126 1.00000
  B3 B 0.00000 0.70931 0.92805 1.00000
  B4 B 1.00000 0.21874 0.29070 1.00000
  B5 B 0.50000 0.66388 0.57445 1.00000
  B6 B 0.50000 0.91057 0.33611 1.00000
  B7 B 0.50000 0.42555 0.08943 1.00000
  Ru1 Ru 0.50000 0.91017 0.65089 1.00000
  Ru2 Ru 0.50000 0.74072 0.08983 1.00000
  Ru3 Ru 0.50000 0.34911 0.25927 1.00000
  Ru4 Ru 0.50000 0.23282 0.75812 1.00000
  Ru5 Ru 0.50000 0.52530 0.76719 1.00000
  Ru6 Ru 0.50000 0.24188 0.47470 1.00000
  Ru7 Ru 0.00000 0.02994 0.51870 1.00000
  Ru8 Ru 0.00000 0.48875 0.97006 1.00000
  Ru9 Ru 0.00000 0.48130 0.51124 1.00000
  Ru10 Ru 0.00000 0.74629 0.74280 1.00000
  Ru11 Ru 1.00000 0.99650 0.25371 1.00000
  Ru12 Ru 1.00000 0.25721 0.00349 1.00000
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