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Pa2Co12BH3

Alexandria ALEX

Alex-ID: agm004499463 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Co12BH3
Alex-ID
agm004499463
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
202.33
ų
Cell a
6.5976
Å
Cell b
6.5976
Å
Cell c
6.5976
Å
α angle
59.84
°
β angle
59.84
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Co12BH3
Pa
2.00 · 11.1%
Co
12.00 · 66.7%
B
1.00 · 5.6%
H
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2491
eV/atom
Formation energy
-0.0206
eV/atom
Corrected total energy
-121.2502
eV
Raw total energy
-121.2502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4181
Total magnetisation
9.2307
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Pa(Co2B)6 Pa(CoH3)2 Pa2Co6B Co

Computed at

2022-06-20 03:17:03.301468

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: agm004499463).

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 agm004499463
data_agm004499463
_cell_length_a     6.59762
_cell_length_b     6.59762
_cell_length_c     6.59762
_cell_angle_alpha  59.83915
_cell_angle_beta   59.83915
_cell_angle_gamma  59.83915
_cell_volume       202.32879
_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 0.62856 0.62856 0.62856 1.00000
  Pa2 Pa 0.37144 0.37144 0.37144 1.00000
  Co1 Co 0.31778 0.31778 0.91661 1.00000
  Co2 Co 0.91621 0.91621 0.34741 1.00000
  Co3 Co 0.34741 0.91621 0.91621 1.00000
  Co4 Co 0.91661 0.31778 0.31778 1.00000
  Co5 Co 0.91621 0.34741 0.91621 1.00000
  Co6 Co 0.31778 0.91661 0.31778 1.00000
  Co7 Co 0.68222 0.68222 0.08339 1.00000
  Co8 Co 0.08379 0.08379 0.65259 1.00000
  Co9 Co 0.65259 0.08379 0.08379 1.00000
  Co10 Co 0.08339 0.68222 0.68222 1.00000
  Co11 Co 0.08379 0.65259 0.08379 1.00000
  Co12 Co 0.68222 0.08339 0.68222 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.50000 1.00000
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