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U4AlFe4

Alexandria ALEX

Alex-ID: agm003596992 · Space group: I4/m (#87)

Basic Information

Formula
U4AlFe4
Alex-ID
agm003596992
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
158.88
ų
Cell a
4.7102
Å
Cell b
6.2672
Å
Cell c
6.2672
Å
α angle
81.88
°
β angle
67.93
°
γ angle
67.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4AlFe4
U
4.00 · 44.4%
Al
1.00 · 11.1%
Fe
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2662
eV/atom
Formation energy
0.0601
eV/atom
Corrected total energy
-82.2080
eV
Raw total energy
-82.2080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2378
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

U2Al2Fe3 U U2Fe3

Computed at

2022-04-04 14:42:59.461149

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: agm003596992).

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 agm003596992
data_agm003596992
_cell_length_a     4.71017
_cell_length_b     6.26721
_cell_length_c     6.26721
_cell_angle_alpha  81.88214
_cell_angle_beta   67.92753
_cell_angle_gamma  67.92753
_cell_volume       158.88112
_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 0.78124 0.64455 0.79296 1.00000
  U2 U 0.21876 0.35545 0.20704 1.00000
  U3 U 0.57421 0.20704 0.64455 1.00000
  U4 U 0.42579 0.79296 0.35545 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.73305 0.34482 0.18908 1.00000
  Fe2 Fe 0.26695 0.65518 0.81092 1.00000
  Fe3 Fe 0.92213 0.81092 0.34482 1.00000
  Fe4 Fe 0.07787 0.18908 0.65518 1.00000
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