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Ac2CdGa2Rh5

Alexandria ALEX

Alex-ID: agm005136358 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ac2CdGa2Rh5
Alex-ID
agm005136358
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
387.42
ų
Cell a
3.6547
Å
Cell b
10.2960
Å
Cell c
10.2960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CdGa2Rh5
Ac
4.00 · 20.0%
Cd
2.00 · 10.0%
Ga
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-0.5762
eV/atom
Corrected total energy
-115.4374
eV
Raw total energy
-115.4374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
10.8413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

AcRh2 AcCd3Rh2 AcGa2Rh3

Computed at

2022-07-14 19:34:59.599325

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: agm005136358).

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 agm005136358
data_agm005136358
_cell_length_a     3.65467
_cell_length_b     10.29596
_cell_length_c     10.29596
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.42003
_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 0.67866 0.17866 1.00000
  Ac2 Ac 0.00000 0.32134 0.82134 1.00000
  Ac3 Ac 0.00000 0.17866 0.32134 1.00000
  Ac4 Ac 0.00000 0.82134 0.67866 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.11892 0.61892 1.00000
  Ga2 Ga 0.00000 0.88108 0.38108 1.00000
  Ga3 Ga 0.00000 0.61892 0.88108 1.00000
  Ga4 Ga 0.00000 0.38108 0.11892 1.00000
  Rh1 Rh 0.50000 0.21599 0.06632 1.00000
  Rh2 Rh 0.50000 0.78401 0.93368 1.00000
  Rh3 Rh 0.50000 0.06632 0.78401 1.00000
  Rh4 Rh 0.50000 0.71599 0.43368 1.00000
  Rh5 Rh 0.50000 0.93368 0.21599 1.00000
  Rh6 Rh 0.50000 0.28401 0.56632 1.00000
  Rh7 Rh 0.50000 0.56632 0.71599 1.00000
  Rh8 Rh 0.50000 0.43368 0.28401 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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