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U2Al3Cu7

Alexandria ALEX

Alex-ID: agm005246719 · Space group: P2/m (#10)

Basic Information

Formula
U2Al3Cu7
Alex-ID
agm005246719
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
187.96
ų
Cell a
4.1499
Å
Cell b
5.0971
Å
Cell c
8.8887
Å
α angle
88.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Al3Cu7
U
2.00 · 16.7%
Al
3.00 · 25.0%
Cu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-0.0411
eV/atom
Corrected total energy
-63.4259
eV
Raw total energy
-63.4259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
19.4520
Total magnetisation
5.0626
μB

Additional Information

Prototype ID

A2B3C7_44_spg10

Decomposition

Al4Cu9 AlCu3 U

Computed at

2023-04-21 11:39:42.491733

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: agm005246719).

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 agm005246719
data_agm005246719
_cell_length_a     4.14985
_cell_length_b     5.09714
_cell_length_c     8.88867
_cell_angle_alpha  88.57318
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.95842
_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 0.24251 0.74957 1.00000
  U2 U 0.00000 0.75749 0.25043 1.00000
  Al1 Al 0.50000 0.73522 0.74353 1.00000
  Al2 Al 0.50000 0.26478 0.25647 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.25998 0.08381 1.00000
  Cu2 Cu 0.00000 0.74900 0.57951 1.00000
  Cu3 Cu 0.00000 0.74002 0.91619 1.00000
  Cu4 Cu 0.00000 0.25100 0.42049 1.00000
  Cu5 Cu 0.50000 0.50000 0.50000 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Cu7 Cu 0.50000 0.00000 0.50000 1.00000
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