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Pa2CoB10

Alexandria ALEX

Alex-ID: agm017778366 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pa2CoB10
Alex-ID
agm017778366
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
250.70
ų
Cell a
4.1150
Å
Cell b
5.5278
Å
Cell c
11.0213
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2CoB10
Pa
4.00 · 15.4%
Co
2.00 · 7.7%
B
20.00 · 76.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5644
eV/atom
Corrected total energy
-200.4663
eV
Raw total energy
-200.4663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.6373
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C10_10_spg55

Decomposition

Pa2CoB10

Computed at

2024-10-02 19:00:16.385809

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: agm017778366).

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 agm017778366
data_agm017778366
_cell_length_a     4.11501
_cell_length_b     5.52783
_cell_length_c     11.02126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.70121
_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 0.80575 0.86363 1.00000
  Pa2 Pa 0.50000 0.19425 0.13637 1.00000
  Pa3 Pa 0.50000 0.30575 0.63637 1.00000
  Pa4 Pa 0.50000 0.69425 0.36363 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.62700 0.53873 1.00000
  B2 B 0.00000 0.37300 0.46127 1.00000
  B3 B 0.00000 0.12700 0.96127 1.00000
  B4 B 0.00000 0.87300 0.03873 1.00000
  B5 B 0.00000 0.65389 0.69762 1.00000
  B6 B 0.00000 0.34611 0.30238 1.00000
  B7 B 0.30240 0.69916 0.11329 1.00000
  B8 B 0.30240 0.30084 0.88671 1.00000
  B9 B 0.69760 0.19916 0.38671 1.00000
  B10 B 0.69760 0.80084 0.61329 1.00000
  B11 B 0.69760 0.30084 0.88671 1.00000
  B12 B 0.69760 0.69916 0.11329 1.00000
  B13 B 0.30240 0.80084 0.61329 1.00000
  B14 B 0.30240 0.19916 0.38671 1.00000
  B15 B 0.00000 0.53012 0.18696 1.00000
  B16 B 0.00000 0.46988 0.81304 1.00000
  B17 B 0.00000 0.03012 0.31304 1.00000
  B18 B 0.00000 0.96988 0.68696 1.00000
  B19 B 0.00000 0.84611 0.19762 1.00000
  B20 B 0.00000 0.15389 0.80238 1.00000
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