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U2Ga3Ag

Alexandria ALEX

Alex-ID: agm005683080 · Space group: P6_3/mmc (#194)

Basic Information

Formula
U2Ga3Ag
Alex-ID
agm005683080
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
233.90
ų
Cell a
5.6897
Å
Cell b
5.6897
Å
Cell c
8.3431
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Ga3Ag
U
4.00 · 33.3%
Ga
6.00 · 50.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.1524
eV/atom
Corrected total energy
-70.8593
eV
Raw total energy
-70.8593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
21.7326
Total magnetisation
9.7009
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

UGa U4Ga7 Ag

Computed at

2023-08-17 23:04:07.750581

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: agm005683080).

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 agm005683080
data_agm005683080
_cell_length_a     5.68969
_cell_length_b     5.68969
_cell_length_c     8.34311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       233.90288
_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 0.66667 0.33333 0.40352 1.00000
  U2 U 0.33333 0.66667 0.59648 1.00000
  U3 U 0.33333 0.66667 0.90352 1.00000
  U4 U 0.66667 0.33333 0.09648 1.00000
  Ga1 Ga 0.17547 0.35093 0.25000 1.00000
  Ga2 Ga 0.35093 0.17547 0.75000 1.00000
  Ga3 Ga 0.82453 0.64907 0.75000 1.00000
  Ga4 Ga 0.17547 0.82453 0.25000 1.00000
  Ga5 Ga 0.82453 0.17547 0.75000 1.00000
  Ga6 Ga 0.64907 0.82453 0.25000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
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