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Pr3Ga8Os3

Alexandria ALEX

Alex-ID: agm008294671 · Space group: Immm (#71)

Basic Information

Formula
Pr3Ga8Os3
Alex-ID
agm008294671
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
271.98
ų
Cell a
8.3528
Å
Cell b
8.3528
Å
Cell c
8.3528
Å
α angle
150.13
°
β angle
107.09
°
γ angle
80.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ga8Os3
Pr
3.00 · 21.4%
Ga
8.00 · 57.1%
Os
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-0.3889
eV/atom
Corrected total energy
-77.7203
eV
Raw total energy
-77.7203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_38_spg2

Decomposition

Ga3Os PrGa2 Os

Computed at

2024-03-15 00:07:58.937871

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: agm008294671).

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 agm008294671
data_agm008294671
_cell_length_a     8.35277
_cell_length_b     8.35277
_cell_length_c     8.35277
_cell_angle_alpha  150.13053
_cell_angle_beta   107.08529
_cell_angle_gamma  80.73754
_cell_volume       271.98195
_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 0.82754 0.82754 0.00000 1.00000
  Pr3 Pr 0.17246 0.17246 0.00000 1.00000
  Ga1 Ga 0.33085 0.61829 0.71256 1.00000
  Ga2 Ga 0.66915 0.38171 0.28744 1.00000
  Ga3 Ga 0.90573 0.61829 0.28744 1.00000
  Ga4 Ga 0.09427 0.38171 0.71256 1.00000
  Ga5 Ga 0.46955 0.83146 0.63809 1.00000
  Ga6 Ga 0.53045 0.16854 0.36191 1.00000
  Ga7 Ga 0.19336 0.83146 0.36191 1.00000
  Ga8 Ga 0.80664 0.16854 0.63809 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.77497 0.00000 0.77497 1.00000
  Os3 Os 0.22503 0.00000 0.22503 1.00000
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