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NaCd3

Alexandria ALEX

Alex-ID: agm100925390 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NaCd3
Alex-ID
agm100925390
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
377.05
ų
Cell a
6.5028
Å
Cell b
6.5028
Å
Cell c
10.2959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd3
Na
4.00 · 25.0%
Cd
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.0639
eV/atom
Corrected total energy
-17.3819
eV
Raw total energy
-17.3819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0775
eV
DOS at Fermi level
6.5037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

Na2Cd11 NaCd2

Computed at

2025-04-06 13:50:57

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: agm100925390).

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 agm100925390
data_agm100925390
_cell_length_a     6.50281
_cell_length_b     6.50281
_cell_length_c     10.29588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       377.04743
_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
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.33333 0.66667 0.75000 1.00000
  Na4 Na 0.66667 0.33333 0.25000 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Cd4 Cd 0.00000 0.50000 0.50000 1.00000
  Cd5 Cd 0.50000 0.00000 0.00000 1.00000
  Cd6 Cd 0.50000 0.50000 0.50000 1.00000
  Cd7 Cd 0.16811 0.33623 0.25000 1.00000
  Cd8 Cd 0.83189 0.66377 0.75000 1.00000
  Cd9 Cd 0.83189 0.16811 0.75000 1.00000
  Cd10 Cd 0.16811 0.83189 0.25000 1.00000
  Cd11 Cd 0.66377 0.83189 0.25000 1.00000
  Cd12 Cd 0.33623 0.16811 0.75000 1.00000
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