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Ac3(CdRh)4

Alexandria ALEX

Alex-ID: agm003377985 · Space group: Immm (#71)

Basic Information

Formula
Ac3(CdRh)4
Alex-ID
agm003377985
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
261.83
ų
Cell a
4.2581
Å
Cell b
8.1215
Å
Cell c
8.8514
Å
α angle
117.31
°
β angle
103.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(CdRh)4
Ac
3.00 · 27.3%
Cd
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.4560
eV/atom
Corrected total energy
-50.4411
eV
Raw total energy
-50.4411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_84_spg71

Decomposition

AcRh2 AcCdRh AcCd3Rh2

Computed at

2022-02-09 06:11:19.246175

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: agm003377985).

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 agm003377985
data_agm003377985
_cell_length_a     4.25806
_cell_length_b     8.12153
_cell_length_c     8.85135
_cell_angle_alpha  117.30799
_cell_angle_beta   103.91792
_cell_angle_gamma  90.00000
_cell_volume       261.82907
_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 0.12037 0.12037 0.24074 1.00000
  Ac2 Ac 0.87963 0.87963 0.75926 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.32784 0.13997 0.65568 1.00000
  Cd2 Cd 0.67216 0.48429 0.34432 1.00000
  Cd3 Cd 0.67216 0.86003 0.34432 1.00000
  Cd4 Cd 0.32784 0.51571 0.65568 1.00000
  Rh1 Rh 0.23366 0.73366 0.46733 1.00000
  Rh2 Rh 0.76634 0.26634 0.53267 1.00000
  Rh3 Rh 0.50000 0.81603 0.00000 1.00000
  Rh4 Rh 0.50000 0.18397 1.00000 1.00000
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