Navigation

HEAS Data Platform · Materials Science Database

U3Fe7Cu2

Alexandria ALEX

Alex-ID: agm024485744 · Space group: C2/m (#12)

Basic Information

Formula
U3Fe7Cu2
Alex-ID
agm024485744
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.79
ų
Cell a
5.1498
Å
Cell b
4.8879
Å
Cell c
8.4409
Å
α angle
79.00
°
β angle
72.21
°
γ angle
58.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Fe7Cu2
U
3.00 · 25.0%
Fe
7.00 · 58.3%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-101.3689
eV
Raw total energy
-101.3689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
14.4818
Total magnetisation
4.8212
μB

Additional Information

Prototype ID

A2B3C7_319_spg12

Decomposition

U2Fe3 Fe Cu

Computed at

2025-05-16 04:56:13

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: agm024485744).

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 agm024485744
data_agm024485744
_cell_length_a     5.14982
_cell_length_b     4.88789
_cell_length_c     8.44088
_cell_angle_alpha  78.99667
_cell_angle_beta   72.21022
_cell_angle_gamma  58.18111
_cell_volume       171.79218
_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 0.00000 0.00000 0.00000 1.00000
  U2 U 0.14095 0.13792 0.58169 1.00000
  U3 U 0.85905 0.86208 0.41831 1.00000
  Fe1 Fe 0.10249 0.53930 0.75265 1.00000
  Fe2 Fe 0.60334 0.54127 0.75322 1.00000
  Fe3 Fe 0.61574 0.03517 0.73553 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  Fe5 Fe 0.38426 0.96483 0.26447 1.00000
  Fe6 Fe 0.39666 0.45873 0.24678 1.00000
  Fe7 Fe 0.89751 0.46070 0.24735 1.00000
  Cu1 Cu 0.34225 0.31658 0.99812 1.00000
  Cu2 Cu 0.65775 0.68342 0.00188 1.00000
Get direct link