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AcNiGe2Rh5

Alexandria ALEX

Alex-ID: agm005168403 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcNiGe2Rh5
Alex-ID
agm005168403
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
161.15
ų
Cell a
4.6715
Å
Cell b
4.6715
Å
Cell c
7.3844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNiGe2Rh5
Ac
1.00 · 11.1%
Ni
1.00 · 11.1%
Ge
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4171
eV/atom
Formation energy
-0.1353
eV/atom
Corrected total energy
-57.1016
eV
Raw total energy
-57.1016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4973
Total magnetisation
1.6734
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Ac(Ge2Rh3)2 AcNi2Rh3 Rh

Computed at

2023-01-16 15:10:13.661535

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: agm005168403).

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 agm005168403
data_agm005168403
_cell_length_a     4.67154
_cell_length_b     4.67154
_cell_length_c     7.38436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.15127
_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 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.17242 1.00000
  Ge2 Ge 0.50000 0.50000 0.82758 1.00000
  Rh1 Rh 0.00000 0.50000 0.19936 1.00000
  Rh2 Rh 0.50000 0.00000 0.19936 1.00000
  Rh3 Rh 0.00000 0.50000 0.80064 1.00000
  Rh4 Rh 0.50000 0.00000 0.80064 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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