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La2CoHRu

Alexandria ALEX

Alex-ID: agm007498581 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
La2CoHRu
Alex-ID
agm007498581
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
204.57
ų
Cell a
4.0094
Å
Cell b
6.5217
Å
Cell c
8.1788
Å
α angle
73.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CoHRu
La
4.00 · 40.0%
Co
2.00 · 20.0%
H
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-0.2358
eV/atom
Corrected total energy
-61.3464
eV
Raw total energy
-61.3464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
7.9568
Total magnetisation
0.1395
μB

Additional Information

Prototype ID

ABCD2_1521_spg11

Decomposition

La5Ru3 LaH2 LaRu2 Co

Computed at

2024-03-16 08:17:20.496692

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: agm007498581).

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 agm007498581
data_agm007498581
_cell_length_a     4.00941
_cell_length_b     6.52165
_cell_length_c     8.17882
_cell_angle_alpha  73.04813
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.56711
_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 0.25000 0.77645 0.42512 1.00000
  La2 La 0.25000 0.75864 0.94521 1.00000
  La3 La 0.75000 0.22355 0.57488 1.00000
  La4 La 0.75000 0.24136 0.05479 1.00000
  Co1 Co 0.75000 0.64805 0.70921 1.00000
  Co2 Co 0.25000 0.35195 0.29079 1.00000
  H1 H 0.75000 0.84174 0.15730 1.00000
  H2 H 0.25000 0.15826 0.84270 1.00000
  Ru1 Ru 0.75000 0.56086 0.23471 1.00000
  Ru2 Ru 0.25000 0.43914 0.76529 1.00000
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