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La4NdRu2

Alexandria ALEX

Alex-ID: agm096618366 · Space group: P2 (#3)

Basic Information

Formula
La4NdRu2
Alex-ID
agm096618366
Elements
3
Sites
7
Space group
P2 (#3)
Crystal system
monoclinic
Volume
226.56
ų
Cell a
4.0875
Å
Cell b
5.8059
Å
Cell c
9.8631
Å
α angle
75.47
°
β angle
90.59
°
γ angle
90.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4NdRu2
La
4.00 · 57.1%
Nd
1.00 · 14.3%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.1456
eV/atom
Corrected total energy
-44.0529
eV
Raw total energy
-44.0529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_134_spg38

Decomposition

LaNd2Ru La7Ru3

Computed at

2025-04-11 13:15:59

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: agm096618366).

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 agm096618366
data_agm096618366
_cell_length_a     4.08748
_cell_length_b     5.80593
_cell_length_c     9.86306
_cell_angle_alpha  75.47164
_cell_angle_beta   90.59222
_cell_angle_gamma  90.72925
_cell_volume       226.55732
_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 0.50617 0.90248 0.20346 1.00000
  La2 La 0.01621 0.69816 0.61865 1.00000
  La3 La 0.03340 0.30028 0.38214 1.00000
  La4 La 0.49973 0.09856 0.79593 1.00000
  Nd1 Nd 0.94663 0.50134 0.00037 1.00000
  Ru1 Ru 0.00597 0.00177 0.99977 1.00000
  Ru2 Ru 0.49189 0.99741 0.49968 1.00000
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