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Pa4FeI5

Alexandria ALEX

Alex-ID: agm006109083 · Space group: C2/m (#12)

Basic Information

Formula
Pa4FeI5
Alex-ID
agm006109083
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.01
ų
Cell a
3.8637
Å
Cell b
9.0381
Å
Cell c
9.4058
Å
α angle
100.33
°
β angle
101.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4FeI5
Pa
4.00 · 40.0%
Fe
1.00 · 10.0%
I
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.5337
eV/atom
Corrected total energy
-59.5451
eV
Raw total energy
-59.5451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.6501
Total magnetisation
2.0420
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

Pa2Fe Pa PaI3

Computed at

2023-10-11 03:13:06

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: agm006109083).

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 agm006109083
data_agm006109083
_cell_length_a     3.86365
_cell_length_b     9.03806
_cell_length_c     9.40583
_cell_angle_alpha  100.32781
_cell_angle_beta   101.85209
_cell_angle_gamma  90.00000
_cell_volume       316.00935
_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 0.65598 0.05390 0.31196 1.00000
  Pa2 Pa 0.99755 0.18388 0.99510 1.00000
  Pa3 Pa 0.34402 0.94610 0.68804 1.00000
  Pa4 Pa 0.00245 0.81612 0.00490 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  I1 I 0.16613 0.33567 0.33227 1.00000
  I2 I 0.17180 0.78587 0.34360 1.00000
  I3 I 0.82820 0.21413 0.65640 1.00000
  I4 I 0.50000 0.50000 0.00000 1.00000
  I5 I 0.83387 0.66433 0.66773 1.00000
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