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La3AsRu

Alexandria ALEX

Alex-ID: agm011728126 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
La3AsRu
Alex-ID
agm011728126
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
280.61
ų
Cell a
7.2770
Å
Cell b
7.2770
Å
Cell c
11.1278
Å
α angle
60.84
°
β angle
60.84
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3AsRu
La
6.00 · 60.0%
As
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.6669
eV/atom
Corrected total energy
-64.0846
eV
Raw total energy
-64.0846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
9.0931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7401_spg15

Decomposition

La2Ru LaAs

Computed at

2024-04-15 13:54:31

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: agm011728126).

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 agm011728126
data_agm011728126
_cell_length_a     7.27699
_cell_length_b     7.27699
_cell_length_c     11.12781
_cell_angle_alpha  60.84301
_cell_angle_beta   60.84301
_cell_angle_gamma  33.58616
_cell_volume       280.60878
_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 0.44801 0.44801 0.92937 1.00000
  La2 La 0.75339 0.75339 0.84828 1.00000
  La3 La 0.49839 0.49839 0.57323 1.00000
  La4 La 0.80222 0.80222 0.24962 1.00000
  La5 La 0.54269 0.54269 0.23670 1.00000
  La6 La 0.20440 0.20440 0.58534 1.00000
  As1 As 0.89200 0.89200 0.47311 1.00000
  As2 As 0.07329 0.07329 0.01582 1.00000
  Ru1 Ru 0.24601 0.24601 0.06450 1.00000
  Ru2 Ru 0.13632 0.13632 0.38992 1.00000
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