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Na4Ca12Cd

Alexandria ALEX

Alex-ID: agm099520189 · Space group: P4/mmm (#123)

Basic Information

Formula
Na4Ca12Cd
Alex-ID
agm099520189
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
706.76
ų
Cell a
10.9810
Å
Cell b
10.9810
Å
Cell c
5.8612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ca12Cd
Na
4.00 · 23.5%
Ca
12.00 · 70.6%
Cd
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
0.0673
eV/atom
Corrected total energy
-29.0799
eV
Raw total energy
-29.0799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
16.9429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Ca2Cd Na Ca

Computed at

2025-04-16 11:42:06

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: agm099520189).

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 agm099520189
data_agm099520189
_cell_length_a     10.98099
_cell_length_b     10.98099
_cell_length_c     5.86123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       706.75932
_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 0.75016 0.75016 0.00000 1.00000
  Na2 Na 0.24984 0.75016 0.00000 1.00000
  Na3 Na 0.75016 0.24984 0.00000 1.00000
  Na4 Na 0.24984 0.24984 0.00000 1.00000
  Ca1 Ca 0.00000 0.72570 0.50000 1.00000
  Ca2 Ca 0.50000 0.74286 0.50000 1.00000
  Ca3 Ca 0.00000 0.27430 0.50000 1.00000
  Ca4 Ca 0.50000 0.25714 0.50000 1.00000
  Ca5 Ca 0.72570 0.00000 0.50000 1.00000
  Ca6 Ca 0.27430 0.00000 0.50000 1.00000
  Ca7 Ca 0.74286 0.50000 0.50000 1.00000
  Ca8 Ca 0.25714 0.50000 0.50000 1.00000
  Ca9 Ca 0.00000 0.00000 0.00000 1.00000
  Ca10 Ca 0.50000 0.00000 0.00000 1.00000
  Ca11 Ca 0.00000 0.50000 0.00000 1.00000
  Ca12 Ca 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
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