Navigation

HEAS Data Platform · Materials Science Database

U2Ge7Rh12

Alexandria ALEX

Alex-ID: agm005659289 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
U2Ge7Rh12
Alex-ID
agm005659289
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
335.98
ų
Cell a
3.8677
Å
Cell b
10.0153
Å
Cell c
10.0153
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Ge7Rh12
U
2.00 · 9.5%
Ge
7.00 · 33.3%
Rh
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.5655
eV/atom
Corrected total energy
-154.9898
eV
Raw total energy
-154.9898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5091
Total magnetisation
4.0556
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Ge2Rh3 U(Ge2Rh3)2 URh3

Computed at

2023-06-21 08:23:41.108647

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: agm005659289).

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 agm005659289
data_agm005659289
_cell_length_a     3.86770
_cell_length_b     10.01534
_cell_length_c     10.01534
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.98135
_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 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.66667 0.33333 1.00000
  Ge1 Ge 0.00000 0.33333 0.66667 1.00000
  Ge2 Ge 0.00000 0.04819 0.77754 1.00000
  Ge3 Ge 0.00000 0.72935 0.95181 1.00000
  Ge4 Ge 0.00000 0.22246 0.27065 1.00000
  Ge5 Ge 0.50000 0.62851 0.56093 1.00000
  Ge6 Ge 0.50000 0.93242 0.37149 1.00000
  Ge7 Ge 0.50000 0.43907 0.06758 1.00000
  Rh1 Rh 0.50000 0.88824 0.59870 1.00000
  Rh2 Rh 0.50000 0.71046 0.11176 1.00000
  Rh3 Rh 0.50000 0.40130 0.28954 1.00000
  Rh4 Rh 0.50000 0.21934 0.79651 1.00000
  Rh5 Rh 0.50000 0.57717 0.78066 1.00000
  Rh6 Rh 0.50000 0.20349 0.42283 1.00000
  Rh7 Rh 0.00000 0.05783 0.53767 1.00000
  Rh8 Rh 0.00000 0.47983 0.94217 1.00000
  Rh9 Rh 0.00000 0.46233 0.52017 1.00000
  Rh10 Rh 0.00000 0.78602 0.73974 1.00000
  Rh11 Rh 0.00000 0.95372 0.21398 1.00000
  Rh12 Rh 0.00000 0.26026 0.04628 1.00000
Get direct link