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NaCd3

Alexandria ALEX

Alex-ID: agm003296125 · Space group: R-3m (#166)

Basic Information

Formula
NaCd3
Alex-ID
agm003296125
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
302.80
ų
Cell a
5.9733
Å
Cell b
5.9733
Å
Cell c
10.3357
Å
α angle
90.35
°
β angle
106.74
°
γ angle
119.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd3
Na
3.00 · 25.0%
Cd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.0752
eV/atom
Corrected total energy
-13.1711
eV
Raw total energy
-13.1711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_50_spg166

Decomposition

Na2Cd11 NaCd2

Computed at

2022-01-17 09:33:49.053514

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: agm003296125).

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 agm003296125
data_agm003296125
_cell_length_a     5.97332
_cell_length_b     5.97332
_cell_length_c     10.33566
_cell_angle_alpha  90.35292
_cell_angle_beta   106.73813
_cell_angle_gamma  119.40755
_cell_volume       302.80103
_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 0.28820 0.14431 0.43250 1.00000
  Na2 Na 0.71180 0.85569 0.56750 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.66626 0.08024 0.25525 1.00000
  Cd2 Cd 0.17501 0.58899 0.25525 1.00000
  Cd3 Cd 0.66767 0.58921 0.25688 1.00000
  Cd4 Cd 0.00000 0.50000 0.50000 1.00000
  Cd5 Cd 0.33136 0.66557 0.99693 1.00000
  Cd6 Cd 0.66864 0.33443 0.00307 1.00000
  Cd7 Cd 0.82499 0.41101 0.74475 1.00000
  Cd8 Cd 0.33374 0.91976 0.74475 1.00000
  Cd9 Cd 0.33233 0.41079 0.74312 1.00000
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