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UGeAu

Alexandria ALEX

Alex-ID: agm005290675 · Space group: P6_3/mmc (#194)

Basic Information

Formula
UGeAu
Alex-ID
agm005290675
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
258.07
ų
Cell a
4.4737
Å
Cell b
4.4737
Å
Cell c
14.8892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UGeAu
U
4.00 · 33.3%
Ge
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-0.1872
eV/atom
Corrected total energy
-78.9785
eV
Raw total energy
-78.9785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.5773
Total magnetisation
10.7167
μB

Additional Information

Prototype ID

ABC_28_spg194

Decomposition

U2GeAu3 U2Ge UGe3

Computed at

2023-04-21 14:48:41.793571

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: agm005290675).

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 agm005290675
data_agm005290675
_cell_length_a     4.47373
_cell_length_b     4.47373
_cell_length_c     14.88922
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       258.07227
_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 0.75000 1.00000
  U2 U 0.00000 0.00000 0.25000 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  U4 U 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.33333 0.66667 0.88854 1.00000
  Ge2 Ge 0.66667 0.33333 0.38854 1.00000
  Ge3 Ge 0.66667 0.33333 0.11146 1.00000
  Ge4 Ge 0.33333 0.66667 0.61146 1.00000
  Au1 Au 0.33333 0.66667 0.14145 1.00000
  Au2 Au 0.66667 0.33333 0.64145 1.00000
  Au3 Au 0.66667 0.33333 0.85855 1.00000
  Au4 Au 0.33333 0.66667 0.35855 1.00000
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