Navigation

HEAS Data Platform · Materials Science Database

Pr4ZnRu

Alexandria ALEX

Alex-ID: agm005802427 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Pr4ZnRu
Alex-ID
agm005802427
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
681.49
ų
Cell a
9.8778
Å
Cell b
9.8778
Å
Cell c
9.8778
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ZnRu
Pr
16.00 · 66.7%
Zn
4.00 · 16.7%
Ru
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.1971
eV/atom
Corrected total energy
-123.4907
eV
Raw total energy
-123.4907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8026
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Pr4Zn3 Pr5Ru2 Pr2Zn

Computed at

2023-07-31 16:49:24.244465

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: agm005802427).

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 agm005802427
data_agm005802427
_cell_length_a     9.87777
_cell_length_b     9.87777
_cell_length_c     9.87777
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       681.49377
_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 0.40131 0.40131 0.40131 1.00000
  Pr2 Pr 0.79606 0.40131 0.40131 1.00000
  Pr3 Pr 0.40131 0.79606 0.40131 1.00000
  Pr4 Pr 0.40131 0.40131 0.79606 1.00000
  Pr5 Pr 0.55696 0.55696 0.94304 1.00000
  Pr6 Pr 0.94304 0.94304 0.55696 1.00000
  Pr7 Pr 0.55696 0.94304 0.55696 1.00000
  Pr8 Pr 0.94304 0.55696 0.94304 1.00000
  Pr9 Pr 0.94304 0.55696 0.55696 1.00000
  Pr10 Pr 0.55696 0.94304 0.94304 1.00000
  Pr11 Pr 0.18886 0.18886 0.81114 1.00000
  Pr12 Pr 0.81114 0.81114 0.18886 1.00000
  Pr13 Pr 0.18886 0.81114 0.18886 1.00000
  Pr14 Pr 0.81114 0.18886 0.81114 1.00000
  Pr15 Pr 0.81114 0.18886 0.18886 1.00000
  Pr16 Pr 0.18886 0.81114 0.81114 1.00000
  Zn1 Zn 0.17375 0.17374 0.17374 1.00000
  Zn2 Zn 0.47877 0.17374 0.17374 1.00000
  Zn3 Zn 0.17375 0.47877 0.17374 1.00000
  Zn4 Zn 0.17375 0.17374 0.47877 1.00000
  Ru1 Ru 0.61197 0.61197 0.61197 1.00000
  Ru2 Ru 0.16408 0.61197 0.61197 1.00000
  Ru3 Ru 0.61197 0.16408 0.61197 1.00000
  Ru4 Ru 0.61197 0.61197 0.16408 1.00000
Get direct link