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Pr3InOs

Alexandria ALEX

Alex-ID: agm005802955 · Space group: Fmmm (#69)

Basic Information

Formula
Pr3InOs
Alex-ID
agm005802955
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
285.40
ų
Cell a
6.0941
Å
Cell b
6.0941
Å
Cell c
8.9550
Å
α angle
102.34
°
β angle
102.34
°
γ angle
111.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3InOs
Pr
6.00 · 60.0%
In
2.00 · 20.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.2127
eV/atom
Corrected total energy
-58.8296
eV
Raw total energy
-58.8296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
7.0417
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

Pr4InOs Pr5In2Os Os

Computed at

2023-07-04 08:20:09.062415

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: agm005802955).

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 agm005802955
data_agm005802955
_cell_length_a     6.09408
_cell_length_b     6.09407
_cell_length_c     8.95498
_cell_angle_alpha  102.34433
_cell_angle_beta   102.34407
_cell_angle_gamma  111.82085
_cell_volume       285.39871
_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 0.29873 0.79873 0.09745 1.00000
  Pr2 Pr 0.70127 0.20127 0.90255 1.00000
  Pr3 Pr 0.08589 0.19585 0.28174 1.00000
  Pr4 Pr 0.91411 0.80415 0.71826 1.00000
  Pr5 Pr 0.69585 0.58590 0.28175 1.00000
  Pr6 Pr 0.30415 0.41410 0.71825 1.00000
  In1 In 0.70409 0.20409 0.50000 1.00000
  In2 In 0.29591 0.79591 0.50000 1.00000
  Os1 Os 0.25000 0.25000 1.00000 1.00000
  Os2 Os 0.74999 0.75000 0.00000 1.00000
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