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Pa3In3Fe2

Alexandria ALEX

Alex-ID: agm002336635 · Space group: C2/m (#12)

Basic Information

Formula
Pa3In3Fe2
Alex-ID
agm002336635
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.53
ų
Cell a
4.7941
Å
Cell b
4.7322
Å
Cell c
9.0758
Å
α angle
116.76
°
β angle
105.38
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3In3Fe2
Pa
3.00 · 37.5%
Fe
2.00 · 25.0%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.1873
eV/atom
Corrected total energy
-55.2285
eV
Raw total energy
-55.2285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.5051
Total magnetisation
0.2734
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

Pa7In PaIn3 Pa2InFe2

Computed at

2019-02-06 07:33:31

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: agm002336635).

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 agm002336635
data_agm002336635
_cell_length_a     4.79405
_cell_length_b     4.73222
_cell_length_c     9.07576
_cell_angle_alpha  116.76229
_cell_angle_beta   105.38416
_cell_angle_gamma  90.02635
_cell_volume       175.52673
_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 0.82978 0.25273 0.66078 1.00000
  Pa2 Pa 0.17022 0.74728 0.33922 1.00000
  Pa3 Pa 1.00000 0.99999 0.99999 1.00000
  Fe1 Fe 0.79464 0.74689 0.59117 1.00000
  Fe2 Fe 0.20537 0.25311 0.40884 1.00000
  In1 In 0.36343 0.78134 0.72807 1.00000
  In2 In 0.50000 0.49999 0.99999 1.00000
  In3 In 0.63658 0.21865 0.27194 1.00000
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