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Ac2UGeRh6

Alexandria ALEX

Alex-ID: agm004922201 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac2UGeRh6
Alex-ID
agm004922201
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.97
ų
Cell a
6.8465
Å
Cell b
6.8224
Å
Cell c
6.8484
Å
α angle
60.06
°
β angle
57.56
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2UGeRh6
Ac
2.00 · 20.0%
U
1.00 · 10.0%
Ge
1.00 · 10.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
-0.5835
eV/atom
Corrected total energy
-74.0662
eV
Raw total energy
-74.0662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
6.6211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

AcGe2Rh3 URh3 AcRh

Computed at

2023-01-11 21:37:02.347138

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: agm004922201).

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 agm004922201
data_agm004922201
_cell_length_a     6.84653
_cell_length_b     6.82238
_cell_length_c     6.84837
_cell_angle_alpha  60.05597
_cell_angle_beta   57.56082
_cell_angle_gamma  89.87006
_cell_volume       217.97405
_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 0.35325 0.78203 0.43466 1.00000
  Ac2 Ac 0.64675 0.21797 0.56534 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.15044 0.65788 0.09265 1.00000
  Rh2 Rh 0.84911 0.74248 0.91629 1.00000
  Rh3 Rh 0.12529 0.23952 0.51069 1.00000
  Rh4 Rh 0.84956 0.34212 0.90735 1.00000
  Rh5 Rh 0.15089 0.25752 0.08371 1.00000
  Rh6 Rh 0.87471 0.76048 0.48931 1.00000
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