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Pa2Co2B3

Alexandria ALEX

Alex-ID: agm003310328 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Co2B3
Alex-ID
agm003310328
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
88.65
ų
Cell a
3.7579
Å
Cell b
5.1449
Å
Cell c
5.5089
Å
α angle
114.65
°
β angle
90.00
°
γ angle
111.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Co2B3
Pa
2.00 · 28.6%
Co
2.00 · 28.6%
B
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3289
eV/atom
Formation energy
-0.2457
eV/atom
Corrected total energy
-54.9974
eV
Raw total energy
-54.9974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1461
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B2C3_235_spg12

Decomposition

Pa3Co7B2 PaCo3B2 PaB2

Computed at

2022-01-23 04:52:32.464063

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: agm003310328).

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 agm003310328
data_agm003310328
_cell_length_a     3.75792
_cell_length_b     5.14495
_cell_length_c     5.50892
_cell_angle_alpha  114.64554
_cell_angle_beta   90.00000
_cell_angle_gamma  111.42020
_cell_volume       88.64991
_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 0.85719 0.71439 0.19809 1.00000
  Pa2 Pa 0.14281 0.28561 0.80191 1.00000
  Co1 Co 0.82526 0.65053 0.66607 1.00000
  Co2 Co 0.17474 0.34947 0.33393 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.59250 0.18501 0.35263 1.00000
  B3 B 0.40750 0.81499 0.64737 1.00000
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