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Pr6Zn5Os

Alexandria ALEX

Alex-ID: agm006103648 · Space group: Immm (#71)

Basic Information

Formula
Pr6Zn5Os
Alex-ID
agm006103648
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
301.06
ų
Cell a
5.2152
Å
Cell b
7.4000
Å
Cell c
9.0189
Å
α angle
65.77
°
β angle
73.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Zn5Os
Pr
6.00 · 50.0%
Zn
5.00 · 41.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.2432
eV/atom
Corrected total energy
-49.2434
eV
Raw total energy
-49.2434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
9.9791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PrZn Pr5Os2 PrOs2

Computed at

2023-09-12 18:09:51.440982

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: agm006103648).

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 agm006103648
data_agm006103648
_cell_length_a     5.21523
_cell_length_b     7.39998
_cell_length_c     9.01892
_cell_angle_alpha  65.77366
_cell_angle_beta   73.20601
_cell_angle_gamma  89.99949
_cell_volume       301.05793
_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 0.84150 0.59992 0.31781 1.00000
  Pr2 Pr 0.84147 0.08232 0.31787 1.00000
  Pr3 Pr 0.50002 0.76327 0.99996 1.00000
  Pr4 Pr 0.49998 0.23673 0.00004 1.00000
  Pr5 Pr 0.15853 0.91768 0.68213 1.00000
  Pr6 Pr 0.15850 0.40008 0.68219 1.00000
  Zn1 Zn 0.67814 0.17855 0.64273 1.00000
  Zn2 Zn 0.33183 0.33153 0.33729 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.66817 0.66847 0.66271 1.00000
  Zn5 Zn 0.32186 0.82145 0.35727 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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