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La(HoRu)2

Alexandria ALEX

Alex-ID: agm033230076 · Space group: Cmmm (#65)

Basic Information

Formula
La(HoRu)2
Alex-ID
agm033230076
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
121.15
ų
Cell a
7.7709
Å
Cell b
7.7709
Å
Cell c
3.5144
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(HoRu)2
La
1.00 · 20.0%
Ho
2.00 · 40.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.3184
eV/atom
Corrected total energy
-34.2281
eV
Raw total energy
-34.2281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

La7Ru3 HoRu2 Ho4Ru3

Computed at

2025-04-15 21:36:01

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: agm033230076).

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 agm033230076
data_agm033230076
_cell_length_a     7.77094
_cell_length_b     7.77094
_cell_length_c     3.51436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.18912
_cell_volume       121.15186
_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 0.50000 0.50000 1.00000
  Ho1 Ho 0.83551 0.16449 0.00000 1.00000
  Ho2 Ho 0.16449 0.83551 0.00000 1.00000
  Ru1 Ru 0.32640 0.67360 0.50000 1.00000
  Ru2 Ru 0.67360 0.32640 0.50000 1.00000
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