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La(PrRu)2

Alexandria ALEX

Alex-ID: agm003398962 · Space group: P2_1/m (#11)

Basic Information

Formula
La(PrRu)2
Alex-ID
agm003398962
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
275.85
ų
Cell a
4.3648
Å
Cell b
5.6877
Å
Cell c
11.2476
Å
α angle
81.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PrRu)2
La
2.00 · 20.0%
Pr
4.00 · 40.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.1143
eV/atom
Corrected total energy
-67.2370
eV
Raw total energy
-67.2370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
8.8229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1273_spg11

Decomposition

La5Ru3 PrRu2 Pr7Ru3

Computed at

2022-02-11 20:31:50.953450

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: agm003398962).

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 agm003398962
data_agm003398962
_cell_length_a     4.36485
_cell_length_b     5.68772
_cell_length_c     11.24761
_cell_angle_alpha  81.07188
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.85010
_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 0.52195 0.21847 1.00000
  La2 La 0.75000 0.47805 0.78153 1.00000
  Pr1 Pr 0.25000 0.93003 0.87613 1.00000
  Pr2 Pr 0.75000 0.06997 0.12387 1.00000
  Pr3 Pr 0.25000 0.23414 0.53456 1.00000
  Pr4 Pr 0.75000 0.76586 0.46544 1.00000
  Ru1 Ru 0.25000 0.69449 0.64237 1.00000
  Ru2 Ru 0.75000 0.30551 0.35763 1.00000
  Ru3 Ru 0.25000 0.37402 0.99685 1.00000
  Ru4 Ru 0.75000 0.62598 0.00315 1.00000
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