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U12Ge5H2

Alexandria ALEX

Alex-ID: agm005683239 · Space group: C2/m (#12)

Basic Information

Formula
U12Ge5H2
Alex-ID
agm005683239
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.58
ų
Cell a
8.1768
Å
Cell b
8.1768
Å
Cell c
7.8947
Å
α angle
85.81
°
β angle
85.81
°
γ angle
42.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U12Ge5H2
U
12.00 · 63.2%
Ge
5.00 · 26.3%
H
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2632
eV/atom
Formation energy
-0.0160
eV/atom
Corrected total energy
-165.3278
eV
Raw total energy
-165.3278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
38.1139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_81_spg12

Decomposition

U2Ge U UH3

Computed at

2023-06-28 22:34:42.493078

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: agm005683239).

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 agm005683239
data_agm005683239
_cell_length_a     8.17679
_cell_length_b     8.17679
_cell_length_c     7.89472
_cell_angle_alpha  85.80892
_cell_angle_beta   85.80892
_cell_angle_gamma  42.51076
_cell_volume       355.57818
_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 0.01288 0.01288 0.15281 1.00000
  U2 U 0.57988 0.13088 0.88467 1.00000
  U3 U 0.13088 0.57988 0.88467 1.00000
  U4 U 0.57997 0.09088 0.54835 1.00000
  U5 U 0.09088 0.57997 0.54835 1.00000
  U6 U 0.51124 0.51124 0.65271 1.00000
  U7 U 0.48876 0.48876 0.34729 1.00000
  U8 U 0.42003 0.90912 0.45165 1.00000
  U9 U 0.90912 0.42003 0.45165 1.00000
  U10 U 0.42012 0.86912 0.11533 1.00000
  U11 U 0.86912 0.42012 0.11533 1.00000
  U12 U 0.98712 0.98712 0.84719 1.00000
  Ge1 Ge 0.18684 0.18684 0.78011 1.00000
  Ge2 Ge 0.30222 0.30222 0.21977 1.00000
  Ge3 Ge 0.00000 0.00000 0.50000 1.00000
  Ge4 Ge 0.69778 0.69778 0.78023 1.00000
  Ge5 Ge 0.81316 0.81316 0.21989 1.00000
  H1 H 0.32152 0.67848 0.00000 1.00000
  H2 H 0.67848 0.32152 0.00000 1.00000
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