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UZn3Ga2

Alexandria ALEX

Alex-ID: agm005806260 · Space group: Ibam (#72)

Basic Information

Formula
UZn3Ga2
Alex-ID
agm005806260
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
223.56
ų
Cell a
5.7660
Å
Cell b
5.3335
Å
Cell c
8.2626
Å
α angle
108.83
°
β angle
110.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZn3Ga2
U
2.00 · 16.7%
Zn
6.00 · 50.0%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2112
eV/atom
Formation energy
0.0827
eV/atom
Corrected total energy
-41.3707
eV
Raw total energy
-41.3707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
10.2842
Total magnetisation
5.6056
μB

Additional Information

Prototype ID

AB2C3_444_spg72

Decomposition

UZn12 U2Zn17 UGa3

Computed at

2023-08-25 11:22:20.986749

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: agm005806260).

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 agm005806260
data_agm005806260
_cell_length_a     5.76597
_cell_length_b     5.33352
_cell_length_c     8.26261
_cell_angle_alpha  108.82936
_cell_angle_beta   110.42123
_cell_angle_gamma  90.00001
_cell_volume       223.56228
_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 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.25000 0.00000 1.00000
  Zn2 Zn 0.50000 0.75000 0.00000 1.00000
  Zn3 Zn 0.19441 0.44441 0.38881 1.00000
  Zn4 Zn 0.80559 0.05559 0.61119 1.00000
  Zn5 Zn 0.80559 0.55559 0.61119 1.00000
  Zn6 Zn 0.19441 0.94441 0.38881 1.00000
  Ga1 Ga 0.54386 0.65179 0.30357 1.00000
  Ga2 Ga 0.24029 0.84821 0.69643 1.00000
  Ga3 Ga 0.75971 0.15179 0.30357 1.00000
  Ga4 Ga 0.45614 0.34821 0.69643 1.00000
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