Navigation

HEAS Data Platform · Materials Science Database

PrCoSi2Ru

Alexandria ALEX

Alex-ID: agm005018366 · Space group: I-4m2 (#119)

Basic Information

Formula
PrCoSi2Ru
Alex-ID
agm005018366
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
83.56
ų
Cell a
4.0831
Å
Cell b
4.0831
Å
Cell c
5.7842
Å
α angle
110.67
°
β angle
110.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCoSi2Ru
Pr
1.00 · 20.0%
Co
1.00 · 20.0%
Si
2.00 · 40.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.7978
eV/atom
Corrected total energy
-36.0187
eV
Raw total energy
-36.0187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0784
eV
DOS at Fermi level
2.7293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pr(CoSi)2 Pr(SiRu)2

Computed at

2022-07-05 03:11:23.021220

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: agm005018366).

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 agm005018366
data_agm005018366
_cell_length_a     4.08313
_cell_length_b     4.08313
_cell_length_c     5.78419
_cell_angle_alpha  110.66821
_cell_angle_beta   110.66821
_cell_angle_gamma  90.00000
_cell_volume       83.56088
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.63344 0.63344 0.26688 1.00000
  Si2 Si 0.36656 0.36656 0.73312 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
Get direct link