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Pr6InOs2

Alexandria ALEX

Alex-ID: agm005706096 · Space group: Immm (#71)

Basic Information

Formula
Pr6InOs2
Alex-ID
agm005706096
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
531.52
ų
Cell a
8.8508
Å
Cell b
8.8508
Å
Cell c
8.8508
Å
α angle
105.31
°
β angle
110.76
°
γ angle
112.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6InOs2
Pr
12.00 · 66.7%
In
2.00 · 11.1%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.1653
eV/atom
Corrected total energy
-110.8403
eV
Raw total energy
-110.8402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
16.2039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Pr5Os2 Pr4InOs PrOs2

Computed at

2023-07-08 05:58:49.679061

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: agm005706096).

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 agm005706096
data_agm005706096
_cell_length_a     8.85077
_cell_length_b     8.85077
_cell_length_c     8.85077
_cell_angle_alpha  105.31040
_cell_angle_beta   110.76190
_cell_angle_gamma  112.42457
_cell_volume       531.51743
_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 0.53485 0.71991 0.81494 1.00000
  Pr2 Pr 0.46515 0.28009 0.18506 1.00000
  Pr3 Pr 0.09503 0.28009 0.81494 1.00000
  Pr4 Pr 0.90497 0.71991 0.18506 1.00000
  Pr5 Pr 0.79405 0.75996 0.55401 1.00000
  Pr6 Pr 0.20595 0.24004 0.44599 1.00000
  Pr7 Pr 0.20595 0.75996 0.96591 1.00000
  Pr8 Pr 0.79405 0.24004 0.03409 1.00000
  Pr9 Pr 0.68659 0.35837 0.67178 1.00000
  Pr10 Pr 0.31341 0.64163 0.32822 1.00000
  Pr11 Pr 0.31341 0.98519 0.67178 1.00000
  Pr12 Pr 0.68659 0.01481 0.32822 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.38460 0.88460 1.00000
  Os2 Os 0.50000 0.61540 0.11540 1.00000
  Os3 Os 0.67203 0.00000 0.67203 1.00000
  Os4 Os 0.32797 1.00000 0.32797 1.00000
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