Navigation

HEAS Data Platform · Materials Science Database

Pr6ZnSi2

Alexandria ALEX

Alex-ID: agm005695751 · Space group: Immm (#71)

Basic Information

Formula
Pr6ZnSi2
Alex-ID
agm005695751
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
526.06
ų
Cell a
8.8110
Å
Cell b
8.8110
Å
Cell c
8.8110
Å
α angle
107.50
°
β angle
109.88
°
γ angle
111.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6ZnSi2
Pr
12.00 · 66.7%
Zn
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.3856
eV/atom
Corrected total energy
-88.5963
eV
Raw total energy
-88.5963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
16.5521
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Pr2Zn Pr3Si2 Pr

Computed at

2023-07-09 13:54:53.953498

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: agm005695751).

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 agm005695751
data_agm005695751
_cell_length_a     8.81105
_cell_length_b     8.81105
_cell_length_c     8.81105
_cell_angle_alpha  107.50361
_cell_angle_beta   109.88113
_cell_angle_gamma  111.04887
_cell_volume       526.05503
_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 0.44228 0.26671 0.17558 1.00000
  Pr2 Pr 0.55772 0.73329 0.82442 1.00000
  Pr3 Pr 0.90887 0.73329 0.17558 1.00000
  Pr4 Pr 0.09113 0.26671 0.82442 1.00000
  Pr5 Pr 0.19973 0.75036 0.95009 1.00000
  Pr6 Pr 0.80027 0.24964 0.04991 1.00000
  Pr7 Pr 0.80027 0.75036 0.55063 1.00000
  Pr8 Pr 0.19973 0.24964 0.44937 1.00000
  Pr9 Pr 0.29350 0.96804 0.67454 1.00000
  Pr10 Pr 0.70650 0.03196 0.32546 1.00000
  Pr11 Pr 0.70650 0.38104 0.67454 1.00000
  Pr12 Pr 0.29350 0.61896 0.32546 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38583 0.88583 1.00000
  Si2 Si 0.50000 0.61417 0.11417 1.00000
  Si3 Si 0.36591 0.00000 0.36591 1.00000
  Si4 Si 0.63409 1.00000 0.63409 1.00000
Get direct link