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Ac3CdIrRh

Alexandria ALEX

Alex-ID: agm005038951 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ac3CdIrRh
Alex-ID
agm005038951
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
384.97
ų
Cell a
4.4365
Å
Cell b
8.8597
Å
Cell c
10.7703
Å
α angle
114.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3CdIrRh
Ac
6.00 · 50.0%
Cd
2.00 · 16.7%
Ir
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
-0.4175
eV/atom
Corrected total energy
-63.9327
eV
Raw total energy
-63.9327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.6948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

AcCdRh Ac4CdIr2 AcRh

Computed at

2022-07-07 06:14:18.802478

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: agm005038951).

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 agm005038951
data_agm005038951
_cell_length_a     4.43653
_cell_length_b     8.85971
_cell_length_c     10.77029
_cell_angle_alpha  114.58153
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.97370
_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 0.25000 0.74263 0.47046 1.00000
  Ac2 Ac 0.75000 0.92024 0.13642 1.00000
  Ac3 Ac 0.75000 0.47770 0.13929 1.00000
  Ac4 Ac 0.75000 0.25737 0.52954 1.00000
  Ac5 Ac 0.25000 0.52230 0.86071 1.00000
  Ac6 Ac 0.25000 0.07976 0.86358 1.00000
  Cd1 Cd 0.75000 0.73094 0.73388 1.00000
  Cd2 Cd 0.25000 0.26906 0.26612 1.00000
  Ir1 Ir 0.25000 0.72061 0.17500 1.00000
  Ir2 Ir 0.75000 0.27939 0.82500 1.00000
  Rh1 Rh 0.25000 0.10195 0.60580 1.00000
  Rh2 Rh 0.75000 0.89805 0.39420 1.00000
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