Navigation

HEAS Data Platform · Materials Science Database

Ac2(CdRh)5

Alexandria ALEX

Alex-ID: agm005657118 · Space group: Pmmm (#47)

Basic Information

Formula
Ac2(CdRh)5
Alex-ID
agm005657118
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
255.64
ų
Cell a
4.3933
Å
Cell b
5.8640
Å
Cell c
9.9232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(CdRh)5
Ac
2.00 · 16.7%
Cd
5.00 · 41.7%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-52.8686
eV
Raw total energy
-52.8686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

Cd2Rh AcRh3 AcCd3Rh2

Computed at

2023-06-19 06:06:34.749871

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: agm005657118).

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 agm005657118
data_agm005657118
_cell_length_a     4.39328
_cell_length_b     5.86398
_cell_length_c     9.92316
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.64113
_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 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.50000 0.33435 1.00000
  Cd2 Cd 0.00000 0.00000 0.82171 1.00000
  Cd3 Cd 0.00000 0.00000 0.17829 1.00000
  Cd4 Cd 0.00000 0.50000 0.66565 1.00000
  Cd5 Cd 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.74504 0.25157 1.00000
  Rh3 Rh 0.50000 0.25496 0.74843 1.00000
  Rh4 Rh 0.50000 0.25496 0.25157 1.00000
  Rh5 Rh 0.50000 0.74504 0.74843 1.00000
Get direct link