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U3Al7Zn2

Alexandria ALEX

Alex-ID: agm025017656 · Space group: R-3m (#166)

Basic Information

Formula
U3Al7Zn2
Alex-ID
agm025017656
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.76
ų
Cell a
9.1923
Å
Cell b
9.1923
Å
Cell c
9.1923
Å
α angle
34.62
°
β angle
34.62
°
γ angle
34.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Al7Zn2
U
3.00 · 25.0%
Al
7.00 · 58.3%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.1063
eV/atom
Corrected total energy
-63.9154
eV
Raw total energy
-63.9154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
16.4780
Total magnetisation
8.6702
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Al3Zn4 U2Zn17 UAl2

Computed at

2025-05-15 10:01:19

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: agm025017656).

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 agm025017656
data_agm025017656
_cell_length_a     9.19226
_cell_length_b     9.19226
_cell_length_c     9.19226
_cell_angle_alpha  34.62495
_cell_angle_beta   34.62495
_cell_angle_gamma  34.62495
_cell_volume       223.76329
_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 0.14419 0.14419 0.14419 1.00000
  U3 U 0.85581 0.85581 0.85581 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.07526 0.58520 0.58520 1.00000
  Al3 Al 0.58520 0.58520 0.07526 1.00000
  Al4 Al 0.58520 0.07526 0.58520 1.00000
  Al5 Al 0.92474 0.41480 0.41480 1.00000
  Al6 Al 0.41480 0.92474 0.41480 1.00000
  Al7 Al 0.41480 0.41480 0.92474 1.00000
  Zn1 Zn 0.33519 0.33519 0.33519 1.00000
  Zn2 Zn 0.66481 0.66481 0.66481 1.00000
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