Navigation

HEAS Data Platform · Materials Science Database

LaPrRu

Alexandria ALEX

Alex-ID: agm003599543 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaPrRu
Alex-ID
agm003599543
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.34
ų
Cell a
5.4356
Å
Cell b
6.8675
Å
Cell c
5.8620
Å
α angle
67.99
°
β angle
89.87
°
γ angle
66.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrRu
La
2.00 · 33.3%
Pr
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.1771
eV/atom
Corrected total energy
-39.0372
eV
Raw total energy
-39.0372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
2.5387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6523_spg5

Decomposition

La2Ru La5Ru3 Pr7Ru3

Computed at

2022-03-02 13:15:52.204837

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: agm003599543).

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 agm003599543
data_agm003599543
_cell_length_a     5.43561
_cell_length_b     6.86751
_cell_length_c     5.86202
_cell_angle_alpha  67.99036
_cell_angle_beta   89.87367
_cell_angle_gamma  66.56254
_cell_volume       183.34294
_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 0.61584 0.78829 0.10332 1.00000
  La2 La 0.35431 0.31393 0.30698 1.00000
  Pr1 Pr 0.85925 0.30361 0.79266 1.00000
  Pr2 Pr 0.11090 0.79864 0.61762 1.00000
  Ru1 Ru 0.87703 0.26986 0.29509 1.00000
  Ru2 Ru 0.09315 0.83239 0.11519 1.00000
Get direct link