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PrOs4

Alexandria ALEX

Alex-ID: agm006186969 · Space group: Pm-3m (#221)

Basic Information

Formula
PrOs4
Alex-ID
agm006186969
Elements
2
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
114.44
ų
Cell a
4.8550
Å
Cell b
4.8550
Å
Cell c
4.8550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrOs4
Pr
1.00 · 20.0%
Os
4.00 · 80.0%

Energy & Stability

Energy above hull
3.8508
eV/atom
Formation energy
3.8212
eV/atom
Corrected total energy
-30.5967
eV
Raw total energy
-30.5967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5122
Total magnetisation
4.3666
μB

Additional Information

Prototype ID

AB4_91_spg221

Decomposition

PrOs2 Os

Computed at

2023-09-28 08:30:26

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: agm006186969).

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 agm006186969
data_agm006186969
_cell_length_a     4.85501
_cell_length_b     4.85501
_cell_length_c     4.85501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.43838
_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 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  Os4 Os 0.50000 0.50000 0.00000 1.00000
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