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La2AlB2Ru5

Alexandria ALEX

Alex-ID: agm005134306 · Space group: P4/mbm (#127)

Basic Information

Formula
La2AlB2Ru5
Alex-ID
agm005134306
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
303.20
ų
Cell a
3.1531
Å
Cell b
9.8062
Å
Cell c
9.8062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2AlB2Ru5
La
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.3321
eV/atom
Corrected total energy
-153.3104
eV
Raw total energy
-153.3104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
19.0278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

LaRu2 AlRu La(BRu)2

Computed at

2022-07-14 12:55:49.168978

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: agm005134306).

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 agm005134306
data_agm005134306
_cell_length_a     3.15305
_cell_length_b     9.80618
_cell_length_c     9.80618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.20119
_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 0.67662 0.17662 1.00000
  La2 La 0.00000 0.32338 0.82338 1.00000
  La3 La 0.00000 0.17662 0.32338 1.00000
  La4 La 0.00000 0.82338 0.67662 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12228 0.62228 1.00000
  B2 B 0.00000 0.87772 0.37772 1.00000
  B3 B 0.00000 0.62228 0.87772 1.00000
  B4 B 0.00000 0.37772 0.12228 1.00000
  Ru1 Ru 0.50000 0.22063 0.06914 1.00000
  Ru2 Ru 0.50000 0.77937 0.93086 1.00000
  Ru3 Ru 0.50000 0.06914 0.77937 1.00000
  Ru4 Ru 0.50000 0.72063 0.43086 1.00000
  Ru5 Ru 0.50000 0.93086 0.22063 1.00000
  Ru6 Ru 0.50000 0.27937 0.56914 1.00000
  Ru7 Ru 0.50000 0.56914 0.72063 1.00000
  Ru8 Ru 0.50000 0.43086 0.27937 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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