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Pa2(CoB)5

Alexandria ALEX

Alex-ID: agm003373032 · Space group: Pmmm (#47)

Basic Information

Formula
Pa2(CoB)5
Alex-ID
agm003373032
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
132.09
ų
Cell a
3.3415
Å
Cell b
4.6792
Å
Cell c
8.4483
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2(CoB)5
Pa
2.00 · 16.7%
Co
5.00 · 41.7%
B
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2974
eV/atom
Formation energy
-0.2467
eV/atom
Corrected total energy
-90.9640
eV
Raw total energy
-90.9640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
8.2837
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

PaCo3B2 PaCoB4

Computed at

2022-02-08 15:26:21.238052

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: agm003373032).

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 agm003373032
data_agm003373032
_cell_length_a     3.34150
_cell_length_b     4.67917
_cell_length_c     8.44834
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.09326
_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 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.35182 1.00000
  Co2 Co 0.00000 0.00000 0.77804 1.00000
  Co3 Co 0.00000 0.00000 0.22196 1.00000
  Co4 Co 0.00000 0.50000 0.64818 1.00000
  Co5 Co 0.50000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  B2 B 0.50000 0.69353 0.22148 1.00000
  B3 B 0.50000 0.30647 0.77852 1.00000
  B4 B 0.50000 0.30647 0.22148 1.00000
  B5 B 0.50000 0.69353 0.77852 1.00000
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