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Pr2Al2Os3

Alexandria ALEX

Alex-ID: agm010111409 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Al2Os3
Alex-ID
agm010111409
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.85
ų
Cell a
5.7992
Å
Cell b
5.7992
Å
Cell c
7.1104
Å
α angle
63.57
°
β angle
63.57
°
γ angle
43.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al2Os3
Pr
2.00 · 28.6%
Al
2.00 · 28.6%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.2469
eV/atom
Corrected total energy
-52.4762
eV
Raw total energy
-52.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
4.7506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_511_spg166

Decomposition

Pr3AlOs3 Pr3Al2Os7 Pr2Al3Os

Computed at

2024-03-10 00:32:48.752673

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: agm010111409).

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 agm010111409
data_agm010111409
_cell_length_a     5.79920
_cell_length_b     5.79920
_cell_length_c     7.11045
_cell_angle_alpha  63.56794
_cell_angle_beta   63.56794
_cell_angle_gamma  43.65023
_cell_volume       144.84654
_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 0.35379 0.35379 0.26842 1.00000
  Pr2 Pr 0.64621 0.64621 0.73158 1.00000
  Al1 Al 0.14502 0.14502 0.06927 1.00000
  Al2 Al 0.85498 0.85498 0.93073 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.37929 0.37929 0.70121 1.00000
  Os3 Os 0.62071 0.62071 0.29879 1.00000
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