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Ac3(CdRh)2

Alexandria ALEX

Alex-ID: agm011244577 · Space group: Cmmm (#65)

Basic Information

Formula
Ac3(CdRh)2
Alex-ID
agm011244577
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
201.96
ų
Cell a
4.1723
Å
Cell b
4.0687
Å
Cell c
12.0789
Å
α angle
90.00
°
β angle
99.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(CdRh)2
Ac
3.00 · 42.9%
Cd
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.4943
eV/atom
Corrected total energy
-32.3354
eV
Raw total energy
-32.3354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.3969
Total magnetisation
0.1636
μB

Additional Information

Prototype ID

A2B2C3_1640_spg2

Decomposition

AcCd2 AcRh

Computed at

2025-06-27 04:35:12

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: agm011244577).

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 agm011244577
data_agm011244577
_cell_length_a     4.17229
_cell_length_b     4.06872
_cell_length_c     12.07888
_cell_angle_alpha  90.00000
_cell_angle_beta   99.95230
_cell_angle_gamma  90.00000
_cell_volume       201.96424
_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 0.32183 0.00000 0.14394 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.67817 0.00000 0.85606 1.00000
  Cd1 Cd 0.08821 0.50000 0.67646 1.00000
  Cd2 Cd 0.91179 0.50000 0.32354 1.00000
  Rh1 Rh 0.21002 0.50000 0.91971 1.00000
  Rh2 Rh 0.78998 0.50000 0.08029 1.00000
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