U2Al20Fe
Alexandria ALEXAlex-ID: agm005254426 · Space group: I-42m (#121)
Basic Information
Formula
U2Al20Fe
Alex-ID
agm005254426
Elements
3
Sites
46
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
807.99
ų
Cell a
10.2719
Å
Cell b
10.2719
Å
Cell c
10.2719
Å
α angle
103.98
°
β angle
103.98
°
γ angle
121.12
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
U2Al20Fe
U
4.00 · 8.7%
Al
40.00 · 87.0%
Fe
2.00 · 4.3%
Energy & Stability
Energy above hull
0.0130
eV/atom
Formation energy
-0.1006
eV/atom
Corrected total energy
-216.5293
eV
Raw total energy
-216.5293
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.6862
Total magnetisation
6.8151
μB
Additional Information
Prototype ID
AB2C20_1_spg121
Decomposition
U(Al5Fe)2 UAl2 Al
Computed at
2023-05-18 12:04:05.712196
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: agm005254426).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005254426
data_agm005254426
_cell_length_a 10.27187
_cell_length_b 10.27187
_cell_length_c 10.27187
_cell_angle_alpha 103.97785
_cell_angle_beta 103.97785
_cell_angle_gamma 121.12497
_cell_volume 807.99442
_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 0.41140 0.41140 0.32398 1.00000
U2 U 0.58860 0.91258 0.00000 1.00000
U3 U 0.91258 0.58860 0.00000 1.00000
U4 U 0.08742 0.08742 0.67602 1.00000
Al1 Al 0.25072 0.76905 0.00000 1.00000
Al2 Al 0.51424 0.66161 0.67822 1.00000
Al3 Al 0.96302 0.55057 0.73101 1.00000
Al4 Al 0.50000 0.34869 0.84869 1.00000
Al5 Al 0.16399 0.48576 0.14737 1.00000
Al6 Al 0.26751 0.67909 0.73165 1.00000
Al7 Al 0.24729 0.24729 0.00000 1.00000
Al8 Al 0.66161 0.51424 0.67822 1.00000
Al9 Al 0.73249 0.46414 0.41158 1.00000
Al10 Al 0.15236 0.00000 0.15236 1.00000
Al11 Al 0.18044 0.44943 0.41245 1.00000
Al12 Al 0.67909 0.26751 0.73165 1.00000
Al13 Al 0.23201 0.81956 0.26899 1.00000
Al14 Al 0.74928 0.74928 0.51833 1.00000
Al15 Al 0.01662 0.33839 0.85263 1.00000
Al16 Al 0.75271 0.75271 0.00000 1.00000
Al17 Al 0.84764 0.00000 0.84764 1.00000
Al18 Al 0.98338 0.83601 0.32178 1.00000
Al19 Al 0.76905 0.25072 0.00000 1.00000
Al20 Al 0.81956 0.23201 0.26899 1.00000
Al21 Al 0.65131 0.50000 0.15131 1.00000
Al22 Al 0.00000 0.15236 0.15236 1.00000
Al23 Al 0.76799 0.03698 0.58755 1.00000
Al24 Al 0.44943 0.18044 0.41245 1.00000
Al25 Al 0.32091 0.05256 0.58842 1.00000
Al26 Al 0.48576 0.16399 0.14737 1.00000
Al27 Al 0.46414 0.73249 0.41158 1.00000
Al28 Al 0.25000 0.75000 0.50000 1.00000
Al29 Al 0.05256 0.32091 0.58842 1.00000
Al30 Al 0.83601 0.98338 0.32178 1.00000
Al31 Al 0.34869 0.50000 0.84869 1.00000
Al32 Al 0.00000 0.84764 0.84764 1.00000
Al33 Al 0.23095 0.23095 0.48167 1.00000
Al34 Al 0.53586 0.94744 0.26835 1.00000
Al35 Al 0.50000 0.65131 0.15131 1.00000
Al36 Al 0.33839 0.01662 0.85263 1.00000
Al37 Al 0.94744 0.53586 0.26835 1.00000
Al38 Al 0.03698 0.76799 0.58755 1.00000
Al39 Al 0.55057 0.96302 0.73101 1.00000
Al40 Al 0.75000 0.25000 0.50000 1.00000
Fe1 Fe 0.00000 0.50000 0.50000 1.00000
Fe2 Fe 0.50000 0.00000 0.50000 1.00000
