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NaCd11Pd

Alexandria ALEX

Alex-ID: agm005696281 · Space group: C2/m (#12)

Basic Information

Formula
NaCd11Pd
Alex-ID
agm005696281
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.31
ų
Cell a
5.9125
Å
Cell b
7.6433
Å
Cell c
7.7073
Å
α angle
81.10
°
β angle
67.45
°
γ angle
66.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd11Pd
Na
1.00 · 7.7%
Cd
11.00 · 84.6%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.0813
eV/atom
Corrected total energy
-17.7278
eV
Raw total energy
-17.7278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Cd6Pd Na2Cd11 Cd9Pd2

Computed at

2023-06-29 15:29:02.868155

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: agm005696281).

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 agm005696281
data_agm005696281
_cell_length_a     5.91245
_cell_length_b     7.64328
_cell_length_c     7.70730
_cell_angle_alpha  81.09692
_cell_angle_beta   67.44550
_cell_angle_gamma  66.20345
_cell_volume       294.31142
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.29972 0.21763 0.21096 1.00000
  Cd2 Cd 0.70028 0.78237 0.78904 1.00000
  Cd3 Cd 0.48933 0.78237 0.21096 1.00000
  Cd4 Cd 0.51067 0.21763 0.78904 1.00000
  Cd5 Cd 0.36331 0.64491 0.66096 1.00000
  Cd6 Cd 0.63669 0.35509 0.33904 1.00000
  Cd7 Cd 0.97573 0.35509 0.66096 1.00000
  Cd8 Cd 0.02427 0.64491 0.33904 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Cd11 Cd 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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