Navigation

HEAS Data Platform · Materials Science Database

Pr3Zn8Os3

Alexandria ALEX

Alex-ID: agm009806403 · Space group: Immm (#71)

Basic Information

Formula
Pr3Zn8Os3
Alex-ID
agm009806403
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
262.77
ų
Cell a
8.2886
Å
Cell b
8.2886
Å
Cell c
4.3559
Å
α angle
74.78
°
β angle
74.78
°
γ angle
103.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Zn8Os3
Pr
3.00 · 21.4%
Zn
8.00 · 57.1%
Os
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.1865
eV/atom
Corrected total energy
-60.8775
eV
Raw total energy
-60.8775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3388
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

PrZn4 PrZn2 Os

Computed at

2024-04-06 15:00:19

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: agm009806403).

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 agm009806403
data_agm009806403
_cell_length_a     8.28864
_cell_length_b     8.28864
_cell_length_c     4.35594
_cell_angle_alpha  74.77899
_cell_angle_beta   74.77899
_cell_angle_gamma  103.92790
_cell_volume       262.77368
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.79593 0.20407 0.00000 1.00000
  Pr3 Pr 0.20407 0.79593 0.00000 1.00000
  Zn1 Zn 0.91058 0.65586 0.71717 1.00000
  Zn2 Zn 0.08942 0.34414 0.28283 1.00000
  Zn3 Zn 0.34414 0.08942 0.28283 1.00000
  Zn4 Zn 0.65586 0.91058 0.71717 1.00000
  Zn5 Zn 0.20604 0.50455 0.64472 1.00000
  Zn6 Zn 0.79396 0.49545 0.35528 1.00000
  Zn7 Zn 0.49545 0.79396 0.35528 1.00000
  Zn8 Zn 0.50455 0.20604 0.64472 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.16359 0.16359 0.83544 1.00000
  Os3 Os 0.83641 0.83641 0.16456 1.00000
Get direct link