Navigation

HEAS Data Platform · Materials Science Database

U3(Ga2Cu)2

Alexandria ALEX

Alex-ID: agm005659207 · Space group: C2/m (#12)

Basic Information

Formula
U3(Ga2Cu)2
Alex-ID
agm005659207
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.65
ų
Cell a
4.0779
Å
Cell b
5.6705
Å
Cell c
7.5792
Å
α angle
84.44
°
β angle
90.00
°
γ angle
111.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(Ga2Cu)2
U
3.00 · 33.3%
Ga
4.00 · 44.4%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.0712
eV/atom
Corrected total energy
-54.9426
eV
Raw total energy
-54.9426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
10.6468
Total magnetisation
6.2560
μB

Additional Information

Prototype ID

A2B3C4_564_spg12

Decomposition

UGa U2Ga3Cu Cu

Computed at

2023-06-26 22:59:06.496669

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: agm005659207).

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 agm005659207
data_agm005659207
_cell_length_a     4.07787
_cell_length_b     5.67047
_cell_length_c     7.57916
_cell_angle_alpha  84.44292
_cell_angle_beta   90.00001
_cell_angle_gamma  111.07382
_cell_volume       162.65164
_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 0.57940 0.15879 0.76128 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  U3 U 0.42060 0.84121 0.23872 1.00000
  Ga1 Ga 0.70855 0.41709 0.10192 1.00000
  Ga2 Ga 0.29145 0.58291 0.89808 1.00000
  Ga3 Ga 0.90006 0.80011 0.61937 1.00000
  Ga4 Ga 0.09994 0.19989 0.38063 1.00000
  Cu1 Cu 0.72666 0.45332 0.41484 1.00000
  Cu2 Cu 0.27334 0.54668 0.58516 1.00000
Get direct link