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Pa2Fe3CoB12

Alexandria ALEX

Alex-ID: agm004499705 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Fe3CoB12
Alex-ID
agm004499705
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.71
ų
Cell a
7.8906
Å
Cell b
7.8906
Å
Cell c
7.8906
Å
α angle
40.48
°
β angle
40.48
°
γ angle
40.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Fe3CoB12
Pa
2.00 · 11.1%
Fe
3.00 · 16.7%
Co
1.00 · 5.6%
B
12.00 · 66.7%

Energy & Stability

Energy above hull
0.5245
eV/atom
Formation energy
-0.0410
eV/atom
Corrected total energy
-132.3768
eV
Raw total energy
-132.3768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
9.3343
Total magnetisation
6.4431
μB

Additional Information

Prototype ID

AB2C3D12_111_spg166

Decomposition

Pa(FeB3)2 PaB4 CoB

Computed at

2022-06-18 21:04:24.739714

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: agm004499705).

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 agm004499705
data_agm004499705
_cell_length_a     7.89056
_cell_length_b     7.89056
_cell_length_c     7.89056
_cell_angle_alpha  40.47826
_cell_angle_beta   40.47826
_cell_angle_gamma  40.47826
_cell_volume       186.70876
_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 0.63752 0.63752 0.63752 1.00000
  Pa2 Pa 0.36248 0.36248 0.36248 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  B1 B 0.34756 0.34756 0.02965 1.00000
  B2 B 0.94238 0.94238 0.32764 1.00000
  B3 B 0.32764 0.94238 0.94238 1.00000
  B4 B 0.02965 0.34756 0.34756 1.00000
  B5 B 0.94238 0.32764 0.94238 1.00000
  B6 B 0.34756 0.02965 0.34756 1.00000
  B7 B 0.65244 0.65244 0.97035 1.00000
  B8 B 0.05762 0.05762 0.67236 1.00000
  B9 B 0.67236 0.05762 0.05762 1.00000
  B10 B 0.97035 0.65244 0.65244 1.00000
  B11 B 0.05762 0.67236 0.05762 1.00000
  B12 B 0.65244 0.97035 0.65244 1.00000
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