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PaFeOs

Alexandria ALEX

Alex-ID: agm005692053 · Space group: Imma (#74)

Basic Information

Formula
PaFeOs
Alex-ID
agm005692053
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
101.02
ų
Cell a
4.8083
Å
Cell b
5.2637
Å
Cell c
5.2637
Å
α angle
64.21
°
β angle
62.82
°
γ angle
62.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFeOs
Pa
2.00 · 33.3%
Fe
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.3030
eV/atom
Corrected total energy
-60.2004
eV
Raw total energy
-60.2004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
7.5375
Total magnetisation
3.3641
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Fe PaOs

Computed at

2023-06-17 07:56:16.278864

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: agm005692053).

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 agm005692053
data_agm005692053
_cell_length_a     4.80832
_cell_length_b     5.26368
_cell_length_c     5.26368
_cell_angle_alpha  64.20999
_cell_angle_beta   62.82269
_cell_angle_gamma  62.82270
_cell_volume       101.02023
_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
  Pa1 Pa 0.87309 0.37691 0.37691 1.00000
  Pa2 Pa 0.12691 0.62309 0.62309 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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