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PaFe11B

Alexandria ALEX

Alex-ID: agm005697798 · Space group: C2/m (#12)

Basic Information

Formula
PaFe11B
Alex-ID
agm005697798
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.81
ų
Cell a
4.5501
Å
Cell b
6.2430
Å
Cell c
6.2622
Å
α angle
82.55
°
β angle
68.70
°
γ angle
69.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFe11B
Pa
1.00 · 7.7%
Fe
11.00 · 84.6%
B
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.0486
eV/atom
Corrected total energy
-109.8974
eV
Raw total energy
-109.8973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
15.1343
Total magnetisation
20.3970
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Pa3Fe7B2 PaFe3B2 Fe

Computed at

2023-06-29 14:28:01.989492

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: agm005697798).

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 agm005697798
data_agm005697798
_cell_length_a     4.55012
_cell_length_b     6.24297
_cell_length_c     6.26223
_cell_angle_alpha  82.54647
_cell_angle_beta   68.69708
_cell_angle_gamma  69.07980
_cell_volume       154.80650
_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 0.00000 0.00000 1.00000
  Fe1 Fe 0.29395 0.23076 0.21545 1.00000
  Fe2 Fe 0.70605 0.76924 0.78455 1.00000
  Fe3 Fe 0.49060 0.76924 0.21545 1.00000
  Fe4 Fe 0.50940 0.23076 0.78455 1.00000
  Fe5 Fe 0.35473 0.63855 0.64897 1.00000
  Fe6 Fe 0.64527 0.36145 0.35103 1.00000
  Fe7 Fe 0.99631 0.36145 0.64897 1.00000
  Fe8 Fe 0.00369 0.63855 0.35103 1.00000
  Fe9 Fe 0.00000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Fe11 Fe 0.00000 0.00000 0.50000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
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