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Pr4Os

Alexandria ALEX

Alex-ID: agm005545262 · Space group: I4_1/amd (#141)

Basic Information

Formula
Pr4Os
Alex-ID
agm005545262
Elements
2
Sites
10
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
337.47
ų
Cell a
7.5989
Å
Cell b
7.5989
Å
Cell c
7.6003
Å
α angle
108.34
°
β angle
108.34
°
γ angle
111.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Os
Pr
8.00 · 80.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.0508
eV/atom
Corrected total energy
-61.2395
eV
Raw total energy
-61.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
10.4069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_9_spg141

Decomposition

Pr3Os Pr

Computed at

2023-05-29 02:04:17.469533

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: agm005545262).

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 agm005545262
data_agm005545262
_cell_length_a     7.59895
_cell_length_b     7.59895
_cell_length_c     7.60030
_cell_angle_alpha  108.33900
_cell_angle_beta   108.33900
_cell_angle_gamma  111.75330
_cell_volume       337.46718
_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 0.65854 0.46046 0.80184 1.00000
  Pr2 Pr 0.65862 0.85670 0.19816 1.00000
  Pr3 Pr 0.80417 0.00225 0.80194 1.00000
  Pr4 Pr 0.20032 0.00224 0.19806 1.00000
  Pr5 Pr 0.25225 0.55417 0.30194 1.00000
  Pr6 Pr 0.25224 0.95032 0.69806 1.00000
  Pr7 Pr 0.10670 0.40862 0.69816 1.00000
  Pr8 Pr 0.71046 0.40854 0.30184 1.00000
  Os1 Os 0.33035 0.33035 0.00000 1.00000
  Os2 Os 0.58035 0.08035 0.50000 1.00000
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