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Ac4Cd3Rh

Alexandria ALEX

Alex-ID: agm005986191 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ac4Cd3Rh
Alex-ID
agm005986191
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
253.26
ų
Cell a
3.9212
Å
Cell b
3.9212
Å
Cell c
16.4719
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Cd3Rh
Ac
4.00 · 50.0%
Rh
1.00 · 12.5%
Cd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.3512
eV/atom
Corrected total energy
-29.3652
eV
Raw total energy
-29.3652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

AcCd Ac2Rh AcCd2

Computed at

2023-10-04 07:31:21.218757

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: agm005986191).

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 agm005986191
data_agm005986191
_cell_length_a     3.92116
_cell_length_b     3.92116
_cell_length_c     16.47192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.26446
_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 0.89430 1.00000
  Ac2 Ac 0.00000 0.00000 0.10570 1.00000
  Ac3 Ac 0.00000 0.00000 0.37124 1.00000
  Ac4 Ac 0.00000 0.00000 0.62876 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.24203 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Cd3 Cd 0.50000 0.50000 0.75797 1.00000
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