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Ac4CdRh2

Alexandria ALEX

Alex-ID: agm003453053 · Space group: Fdd2 (#43)

Basic Information

Formula
Ac4CdRh2
Alex-ID
agm003453053
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
447.77
ų
Cell a
7.9921
Å
Cell b
7.9921
Å
Cell c
8.7397
Å
α angle
108.51
°
β angle
108.50
°
γ angle
107.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4CdRh2
Ac
8.00 · 57.1%
Cd
2.00 · 14.3%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.4376
eV/atom
Corrected total energy
-70.2468
eV
Raw total energy
-70.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
12.0653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_907_spg5

Decomposition

Ac8Rh5 Ac2Rh AcCd2

Computed at

2022-02-19 04:25:09.731314

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: agm003453053).

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 agm003453053
data_agm003453053
_cell_length_a     7.99207
_cell_length_b     7.99206
_cell_length_c     8.73972
_cell_angle_alpha  108.50843
_cell_angle_beta   108.49654
_cell_angle_gamma  107.81220
_cell_volume       447.76997
_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 0.99989 0.23372 0.39073 1.00000
  Ac2 Ac 0.38066 0.51047 0.22076 1.00000
  Ac3 Ac 0.84300 0.60922 0.60926 1.00000
  Ac4 Ac 0.76048 0.13078 0.72080 1.00000
  Ac5 Ac 0.41003 0.03979 0.27923 1.00000
  Ac6 Ac 0.28980 0.15992 0.77922 1.00000
  Ac7 Ac 0.48378 0.74993 0.89067 1.00000
  Ac8 Ac 0.85926 0.59311 0.10935 1.00000
  Cd1 Cd 0.24450 0.74448 0.50003 1.00000
  Cd2 Cd 0.99439 0.99444 0.00001 1.00000
  Rh1 Rh 0.50621 0.37459 0.63860 1.00000
  Rh2 Rh 0.73570 0.86754 0.36140 1.00000
  Rh3 Rh 0.62461 0.25651 0.13881 1.00000
  Rh4 Rh 0.11769 0.48548 0.86111 1.00000
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