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Pa2Co4BOs2

Alexandria ALEX

Alex-ID: agm004569062 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pa2Co4BOs2
Alex-ID
agm004569062
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.12
ų
Cell a
5.6386
Å
Cell b
5.6386
Å
Cell c
5.6386
Å
α angle
90.33
°
β angle
119.81
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Co4BOs2
Pa
2.00 · 22.2%
Co
4.00 · 44.4%
B
1.00 · 11.1%
Os
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.4019
eV/atom
Corrected total energy
-80.2466
eV
Raw total energy
-80.2466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
5.9259
Total magnetisation
2.1198
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Pa2Co6B Pa2BOs6

Computed at

2022-06-19 10:04:35.960359

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: agm004569062).

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 agm004569062
data_agm004569062
_cell_length_a     5.63856
_cell_length_b     5.63856
_cell_length_c     5.63856
_cell_angle_alpha  90.32900
_cell_angle_beta   119.81024
_cell_angle_gamma  119.81024
_cell_volume       127.12337
_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 0.50000 0.75000 0.25000 1.00000
  Pa2 Pa 0.50000 0.25000 0.75000 1.00000
  Co1 Co 0.00000 0.74547 0.25453 1.00000
  Co2 Co 0.49095 0.74547 0.74547 1.00000
  Co3 Co 0.00000 0.25453 0.74547 1.00000
  Co4 Co 0.50905 0.25453 0.25453 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.73845 0.73845 1.00000
  Os2 Os 0.00000 0.26155 0.26155 1.00000
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