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Pr3Ga2Os7

Alexandria ALEX

Alex-ID: agm025297630 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Ga2Os7
Alex-ID
agm025297630
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.95
ų
Cell a
5.4661
Å
Cell b
5.4661
Å
Cell c
9.1378
Å
α angle
72.87
°
β angle
107.13
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ga2Os7
Pr
3.00 · 25.0%
Ga
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.1269
eV/atom
Corrected total energy
-100.5410
eV
Raw total energy
-100.5410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

PrGa Os PrOs2

Computed at

2025-05-16 07:39:04

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: agm025297630).

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 agm025297630
data_agm025297630
_cell_length_a     5.46612
_cell_length_b     5.46612
_cell_length_c     9.13776
_cell_angle_alpha  72.86749
_cell_angle_beta   107.13251
_cell_angle_gamma  120.18669
_cell_volume       221.95296
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.85737 0.14263 0.57561 1.00000
  Pr3 Pr 0.14263 0.85737 0.42439 1.00000
  Ga1 Ga 0.66418 0.33582 0.99386 1.00000
  Ga2 Ga 0.33582 0.66418 0.00614 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.41083 0.07198 0.75473 1.00000
  Os3 Os 0.92802 0.58917 0.75473 1.00000
  Os4 Os 0.41775 0.58225 0.75445 1.00000
  Os5 Os 0.58917 0.92802 0.24527 1.00000
  Os6 Os 0.58225 0.41775 0.24555 1.00000
  Os7 Os 0.07198 0.41083 0.24527 1.00000
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