Navigation

HEAS Data Platform · Materials Science Database

Ce2Pr3Ru4

Alexandria ALEX

Alex-ID: agm005595089 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr3Ru4
Alex-ID
agm005595089
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.58
ų
Cell a
4.2902
Å
Cell b
6.0158
Å
Cell c
9.1547
Å
α angle
100.41
°
β angle
90.00
°
γ angle
110.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr3Ru4
Ce
2.00 · 22.2%
Pr
3.00 · 33.3%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.2940
eV/atom
Corrected total energy
-65.9687
eV
Raw total energy
-65.9686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_361_spg12

Decomposition

CeRu2 Ce(PrRu)2

Computed at

2023-06-28 02:30:53.262945

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: agm005595089).

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 agm005595089
data_agm005595089
_cell_length_a     4.29025
_cell_length_b     6.01577
_cell_length_c     9.15468
_cell_angle_alpha  100.40779
_cell_angle_beta   90.00000
_cell_angle_gamma  110.89053
_cell_volume       216.57621
_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
  Ce1 Ce 0.32496 0.64993 0.21597 1.00000
  Ce2 Ce 0.67504 0.35007 0.78403 1.00000
  Pr1 Pr 0.37698 0.75397 0.61323 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.62302 0.24603 0.38677 1.00000
  Ru1 Ru 0.71722 0.43444 0.09750 1.00000
  Ru2 Ru 0.09153 0.18307 0.63266 1.00000
  Ru3 Ru 0.90847 0.81693 0.36734 1.00000
  Ru4 Ru 0.28278 0.56556 0.90250 1.00000
Get direct link