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AcU2(GeRh)2

Alexandria ALEX

Alex-ID: agm024646196 · Space group: R-3m (#166)

Basic Information

Formula
AcU2(GeRh)2
Alex-ID
agm024646196
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.55
ų
Cell a
9.1500
Å
Cell b
9.1500
Å
Cell c
9.1500
Å
α angle
28.24
°
β angle
28.24
°
γ angle
28.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcU2(GeRh)2
Ac
1.00 · 14.3%
U
2.00 · 28.6%
Ge
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.6434
eV/atom
Corrected total energy
-55.1262
eV
Raw total energy
-55.1262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
7.5587
Total magnetisation
2.9548
μB

Additional Information

Prototype ID

AB2C2D2_74_spg12

Decomposition

AcGe2Rh Ac2Ge3Rh U2Ge URh

Computed at

2025-05-02 10:12:40

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: agm024646196).

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 agm024646196
data_agm024646196
_cell_length_a     9.15000
_cell_length_b     9.15000
_cell_length_c     9.15000
_cell_angle_alpha  28.24183
_cell_angle_beta   28.24183
_cell_angle_gamma  28.24183
_cell_volume       151.55414
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  U1 U 0.85368 0.85368 0.85368 1.00000
  U2 U 0.14632 0.14632 0.14632 1.00000
  Ge1 Ge 0.25845 0.25845 0.25845 1.00000
  Ge2 Ge 0.74155 0.74155 0.74155 1.00000
  Rh1 Rh 0.44181 0.44181 0.44181 1.00000
  Rh2 Rh 0.55819 0.55819 0.55819 1.00000
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