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Pa2Fe12B7

Alexandria ALEX

Alex-ID: agm005665397 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pa2Fe12B7
Alex-ID
agm005665397
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
217.75
ų
Cell a
3.1267
Å
Cell b
8.9674
Å
Cell c
8.9674
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Fe12B7
Pa
2.00 · 9.5%
Fe
12.00 · 57.1%
B
7.00 · 33.3%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-0.2868
eV/atom
Corrected total energy
-173.3143
eV
Raw total energy
-173.3143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6432
Total magnetisation
15.4104
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

PaFe3B2 Pa(FeB)4 Fe

Computed at

2023-06-21 06:11:28.170144

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: agm005665397).

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 agm005665397
data_agm005665397
_cell_length_a     3.12672
_cell_length_b     8.96738
_cell_length_c     8.96738
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.74603
_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 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.66667 0.33333 1.00000
  Fe1 Fe 0.50000 0.89759 0.61474 1.00000
  Fe2 Fe 0.50000 0.71716 0.10241 1.00000
  Fe3 Fe 0.50000 0.38526 0.28284 1.00000
  Fe4 Fe 0.50000 0.23453 0.79102 1.00000
  Fe5 Fe 0.50000 0.55649 0.76547 1.00000
  Fe6 Fe 0.50000 0.20898 0.44351 1.00000
  Fe7 Fe 0.00000 0.06284 0.54616 1.00000
  Fe8 Fe 0.00000 0.48332 0.93716 1.00000
  Fe9 Fe 0.00000 0.45384 0.51668 1.00000
  Fe10 Fe 0.00000 0.76580 0.72762 1.00000
  Fe11 Fe 0.00000 0.96182 0.23420 1.00000
  Fe12 Fe 0.00000 0.27238 0.03818 1.00000
  B1 B 0.00000 0.33333 0.66667 1.00000
  B2 B 0.00000 0.04873 0.77575 1.00000
  B3 B 0.00000 0.72702 0.95127 1.00000
  B4 B 0.00000 0.22425 0.27298 1.00000
  B5 B 0.50000 0.62622 0.56016 1.00000
  B6 B 0.50000 0.93394 0.37378 1.00000
  B7 B 0.50000 0.43983 0.06606 1.00000
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