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Na4Cd12As

Alexandria ALEX

Alex-ID: agm099416966 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Na4Cd12As
Alex-ID
agm099416966
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
427.90
ų
Cell a
9.2689
Å
Cell b
9.2689
Å
Cell c
4.9806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Cd12As
Na
4.00 · 23.5%
Cd
12.00 · 70.6%
As
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.0174
eV/atom
Corrected total energy
-21.3044
eV
Raw total energy
-21.3044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Na2Cd11 NaCd2 NaCdAs

Computed at

2025-04-16 11:36:53

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: agm099416966).

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 agm099416966
data_agm099416966
_cell_length_a     9.26890
_cell_length_b     9.26890
_cell_length_c     4.98065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.90005
_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 0.74888 0.74888 0.00000 1.00000
  Na2 Na 0.25112 0.74888 0.00000 1.00000
  Na3 Na 0.74888 0.25112 0.00000 1.00000
  Na4 Na 0.25112 0.25112 0.00000 1.00000
  Cd1 Cd 0.00000 0.68638 0.50000 1.00000
  Cd2 Cd 0.50000 0.72819 0.50000 1.00000
  Cd3 Cd 0.00000 0.31362 0.50000 1.00000
  Cd4 Cd 0.50000 0.27181 0.50000 1.00000
  Cd5 Cd 0.68638 0.00000 0.50000 1.00000
  Cd6 Cd 0.31362 0.00000 0.50000 1.00000
  Cd7 Cd 0.72819 0.50000 0.50000 1.00000
  Cd8 Cd 0.27181 0.50000 0.50000 1.00000
  Cd9 Cd 0.00000 0.00000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.00000 1.00000
  Cd11 Cd 0.00000 0.50000 0.00000 1.00000
  Cd12 Cd 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
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