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Na2Cd8Rh

Alexandria ALEX

Alex-ID: agm005951963 · Space group: C2/m (#12)

Basic Information

Formula
Na2Cd8Rh
Alex-ID
agm005951963
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.39
ų
Cell a
4.8640
Å
Cell b
5.8315
Å
Cell c
9.0957
Å
α angle
84.54
°
β angle
105.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd8Rh
Na
2.00 · 18.2%
Cd
8.00 · 72.7%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.0661
eV/atom
Corrected total energy
-18.1056
eV
Raw total energy
-18.1056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_343_spg12

Decomposition

Na(Cd2Rh)4 Cd41Rh8 NaCd2

Computed at

2023-09-27 11:43:11

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: agm005951963).

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 agm005951963
data_agm005951963
_cell_length_a     4.86404
_cell_length_b     5.83147
_cell_length_c     9.09571
_cell_angle_alpha  84.54473
_cell_angle_beta   105.50848
_cell_angle_gamma  90.00000
_cell_volume       247.38901
_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
  Na1 Na 0.84300 0.84304 0.68599 1.00000
  Na2 Na 0.15700 0.15696 0.31401 1.00000
  Cd1 Cd 0.42282 0.61502 0.84563 1.00000
  Cd2 Cd 0.65219 0.81776 0.30437 1.00000
  Cd3 Cd 0.75672 0.34603 0.51344 1.00000
  Cd4 Cd 0.03540 0.75034 0.07079 1.00000
  Cd5 Cd 0.24328 0.65397 0.48656 1.00000
  Cd6 Cd 0.34781 0.18224 0.69563 1.00000
  Cd7 Cd 0.57718 0.38498 0.15437 1.00000
  Cd8 Cd 0.96460 0.24966 0.92921 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
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