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Pa3FeB7

Alexandria ALEX

Alex-ID: agm005997337 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pa3FeB7
Alex-ID
agm005997337
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
254.56
ų
Cell a
3.4123
Å
Cell b
8.1086
Å
Cell c
9.4111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3FeB7
Pa
6.00 · 27.3%
Fe
2.00 · 9.1%
B
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-0.4827
eV/atom
Corrected total energy
-178.0207
eV
Raw total energy
-178.0207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
20.5711
Total magnetisation
0.0111
μB

Additional Information

Prototype ID

AB3C7_38_spg63

Decomposition

PaFeB4 Pa(FeB)4 PaB2

Computed at

2023-08-11 13:28:13.795213

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: agm005997337).

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 agm005997337
data_agm005997337
_cell_length_a     3.41226
_cell_length_b     8.10862
_cell_length_c     9.41110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.14633
_cell_volume       254.56360
_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 0.10606 0.21212 0.43738 1.00000
  Pa2 Pa 0.89394 0.78788 0.56262 1.00000
  Pa3 Pa 0.24921 0.49842 0.75000 1.00000
  Pa4 Pa 0.75079 0.50158 0.25000 1.00000
  Pa5 Pa 0.10606 0.21212 0.06262 1.00000
  Pa6 Pa 0.89394 0.78788 0.93738 1.00000
  Fe1 Fe 0.94548 0.89095 0.25000 1.00000
  Fe2 Fe 0.05452 0.10905 0.75000 1.00000
  B1 B 0.46354 0.92708 0.75000 1.00000
  B2 B 0.53646 0.07292 0.25000 1.00000
  B3 B 0.47678 0.95357 0.40580 1.00000
  B4 B 0.52322 0.04643 0.59420 1.00000
  B5 B 0.52322 0.04643 0.90580 1.00000
  B6 B 0.47678 0.95357 0.09420 1.00000
  B7 B 0.36804 0.73607 0.34597 1.00000
  B8 B 0.63196 0.26393 0.65403 1.00000
  B9 B 0.27397 0.54794 0.46682 1.00000
  B10 B 0.72603 0.45206 0.53318 1.00000
  B11 B 0.72603 0.45206 0.96682 1.00000
  B12 B 0.27397 0.54794 0.03318 1.00000
  B13 B 0.36804 0.73607 0.15403 1.00000
  B14 B 0.63196 0.26393 0.84597 1.00000
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