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LaAsRuO

Alexandria ALEX

Alex-ID: agm005498787 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LaAsRuO
Alex-ID
agm005498787
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
158.76
ų
Cell a
4.1859
Å
Cell b
4.1859
Å
Cell c
9.0606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAsRuO
La
2.00 · 25.0%
As
2.00 · 25.0%
Ru
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
1.7440
eV/atom
Formation energy
-0.3632
eV/atom
Corrected total energy
-50.5275
eV
Raw total energy
-49.1230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
7.1266
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD_70_spg129

Decomposition

LaAsRuO

Computed at

2023-03-19 02:56:48.169579

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: agm005498787).

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 agm005498787
data_agm005498787
_cell_length_a     4.18588
_cell_length_b     4.18588
_cell_length_c     9.06059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.75615
_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 0.50000 0.79094 1.00000
  La2 La 0.50000 0.00000 0.20906 1.00000
  As1 As 0.00000 0.50000 0.43939 1.00000
  As2 As 0.50000 0.00000 0.56061 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
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