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NaCd9Au2

Alexandria ALEX

Alex-ID: agm005913596 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
NaCd9Au2
Alex-ID
agm005913596
Elements
3
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
553.20
ų
Cell a
7.7204
Å
Cell b
9.3035
Å
Cell c
9.3035
Å
α angle
80.09
°
β angle
65.49
°
γ angle
65.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd9Au2
Na
2.00 · 8.3%
Cd
18.00 · 75.0%
Au
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.1186
eV/atom
Corrected total energy
-35.2176
eV
Raw total energy
-35.2176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0568
eV
DOS at Fermi level
6.7981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_2_spg141

Decomposition

Na2(Cd3Au)3 Na2Cd11 Cd3Au

Computed at

2023-07-24 12:01:57.342383

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: agm005913596).

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 agm005913596
data_agm005913596
_cell_length_a     7.72044
_cell_length_b     9.30353
_cell_length_c     9.30353
_cell_angle_alpha  80.08667
_cell_angle_beta   65.48574
_cell_angle_gamma  65.48574
_cell_volume       553.20335
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.25000 0.50000 0.50000 1.00000
  Cd1 Cd 0.75000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.00274 0.91905 0.67820 1.00000
  Cd4 Cd 0.59998 0.08095 0.32180 1.00000
  Cd5 Cd 0.67179 0.17820 0.58095 1.00000
  Cd6 Cd 0.43094 0.82180 0.41905 1.00000
  Cd7 Cd 0.74726 0.82180 0.58095 1.00000
  Cd8 Cd 0.15002 0.17820 0.41905 1.00000
  Cd9 Cd 0.07821 0.91905 0.32180 1.00000
  Cd10 Cd 0.31906 0.08095 0.67820 1.00000
  Cd11 Cd 0.74726 0.58095 0.82180 1.00000
  Cd12 Cd 0.15002 0.41905 0.17820 1.00000
  Cd13 Cd 0.07821 0.32180 0.91905 1.00000
  Cd14 Cd 0.31906 0.67820 0.08095 1.00000
  Cd15 Cd 0.00274 0.67820 0.91905 1.00000
  Cd16 Cd 0.59998 0.32180 0.08095 1.00000
  Cd17 Cd 0.67179 0.58095 0.17820 1.00000
  Cd18 Cd 0.43094 0.41905 0.82180 1.00000
  Au1 Au 0.87500 0.25000 0.75000 1.00000
  Au2 Au 0.87500 0.75000 0.25000 1.00000
  Au3 Au 0.87500 0.25000 0.25000 1.00000
  Au4 Au 0.37500 0.75000 0.75000 1.00000
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