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PaCoOs

Alexandria ALEX

Alex-ID: agm005657552 · Space group: Imma (#74)

Basic Information

Formula
PaCoOs
Alex-ID
agm005657552
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
98.47
ų
Cell a
5.0291
Å
Cell b
5.2018
Å
Cell c
5.2020
Å
α angle
60.92
°
β angle
61.09
°
γ angle
61.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCoOs
Pa
2.00 · 33.3%
Co
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.3264
eV/atom
Corrected total energy
-57.6626
eV
Raw total energy
-57.6626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
10.7627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PaCo3 Os PaOs

Computed at

2023-06-17 05:56:34.611041

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: agm005657552).

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 agm005657552
data_agm005657552
_cell_length_a     5.02908
_cell_length_b     5.20183
_cell_length_c     5.20198
_cell_angle_alpha  60.92386
_cell_angle_beta   61.09345
_cell_angle_gamma  61.09268
_cell_volume       98.47336
_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 0.87416 0.37584 0.37584 1.00000
  Pa2 Pa 0.12584 0.62416 0.62416 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 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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