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Pa4FeN7

Alexandria ALEX

Alex-ID: agm006080293 · Space group: C2/m (#12)

Basic Information

Formula
Pa4FeN7
Alex-ID
agm006080293
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.91
ų
Cell a
3.8055
Å
Cell b
6.6356
Å
Cell c
6.8436
Å
α angle
83.39
°
β angle
73.86
°
γ angle
73.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4FeN7
Pa
4.00 · 33.3%
Fe
1.00 · 8.3%
N
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-1.7167
eV/atom
Corrected total energy
-122.7252
eV
Raw total energy
-122.7252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0823
eV
DOS at Fermi level
3.7422
Total magnetisation
0.9974
μB

Additional Information

Prototype ID

AB4C7_20_spg12

Decomposition

Fe3N Pa7FeN12

Computed at

2023-08-14 10:05:54.844008

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: agm006080293).

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 agm006080293
data_agm006080293
_cell_length_a     3.80547
_cell_length_b     6.63556
_cell_length_c     6.84360
_cell_angle_alpha  83.38821
_cell_angle_beta   73.85728
_cell_angle_gamma  73.33664
_cell_volume       158.90830
_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 0.57760 0.21494 0.62986 1.00000
  Pa2 Pa 0.42240 0.78506 0.37014 1.00000
  Pa3 Pa 0.74664 0.66712 0.83959 1.00000
  Pa4 Pa 0.25336 0.33288 0.16041 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  N1 N 0.80086 0.85507 0.54321 1.00000
  N2 N 0.19914 0.14493 0.45679 1.00000
  N3 N 0.09437 0.70220 0.10906 1.00000
  N4 N 0.90563 0.29780 0.89094 1.00000
  N5 N 0.37112 0.57459 0.68316 1.00000
  N6 N 0.50000 0.00000 0.00000 1.00000
  N7 N 0.62888 0.42541 0.31684 1.00000
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