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U2Ge3

Alexandria ALEX

Alex-ID: agm005238385 · Space group: P-6m2 (#187)

Basic Information

Formula
U2Ge3
Alex-ID
agm005238385
Elements
2
Sites
5
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
108.04
ų
Cell a
4.5356
Å
Cell b
4.5374
Å
Cell c
6.0620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Ge3
U
2.00 · 40.0%
Ge
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2830
eV/atom
Formation energy
-0.0292
eV/atom
Corrected total energy
-36.5745
eV
Raw total energy
-36.5745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.4254
Total magnetisation
4.2708
μB

Additional Information

Prototype ID

A2B3_133_spg164

Decomposition

U2Ge UGe3

Computed at

2023-04-20 19:05:21.384655

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: agm005238385).

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 agm005238385
data_agm005238385
_cell_length_a     4.53559
_cell_length_b     4.53739
_cell_length_c     6.06201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00166
_cell_volume       108.03897
_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 0.99995 0.99998 0.02888 1.00000
  U2 U 0.99995 0.99998 0.47112 1.00000
  Ge1 Ge 0.33326 0.66661 0.75000 1.00000
  Ge2 Ge 0.66678 0.33346 0.25000 1.00000
  Ge3 Ge 0.66657 0.33326 0.75000 1.00000
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