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UIn2Fe

Alexandria ALEX

Alex-ID: agm002274293 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
UIn2Fe
Alex-ID
agm002274293
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
168.08
ų
Cell a
4.7940
Å
Cell b
5.4170
Å
Cell c
7.2153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UIn2Fe
U
2.00 · 25.0%
Fe
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
0.0392
eV/atom
Corrected total energy
-50.2671
eV
Raw total energy
-50.2671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
11.0075
Total magnetisation
3.0185
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

U2In2Fe3 U In

Computed at

2018-12-31 08:20:20

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: agm002274293).

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 agm002274293
data_agm002274293
_cell_length_a     4.79400
_cell_length_b     5.41703
_cell_length_c     7.21525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.22737
_cell_volume       168.08376
_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
  U1 U 0.05686 0.11433 0.75000 1.00000
  U2 U 0.94314 0.88567 0.25000 1.00000
  Fe1 Fe 0.84442 0.68801 0.75000 1.00000
  Fe2 Fe 0.15558 0.31199 0.25000 1.00000
  In1 In 0.35167 0.70277 0.96048 1.00000
  In2 In 0.64833 0.29723 0.03952 1.00000
  In3 In 0.64833 0.29723 0.46048 1.00000
  In4 In 0.35167 0.70277 0.53952 1.00000
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