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K16NaCd12

Alexandria ALEX

Alex-ID: agm005719310 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
K16NaCd12
Alex-ID
agm005719310
Elements
3
Sites
29
Space group
Cm (#8)
Crystal system
monoclinic
Volume
1,205.47
ų
Cell a
11.1417
Å
Cell b
11.1417
Å
Cell c
11.1880
Å
α angle
105.56
°
β angle
105.56
°
γ angle
104.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K16NaCd12
K
16.00 · 55.2%
Na
1.00 · 3.4%
Cd
12.00 · 41.4%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.0169
eV/atom
Corrected total energy
-30.5279
eV
Raw total energy
-30.5279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB12C16_15_spg8

Decomposition

K2Cd3 NaCd2 K

Computed at

2023-06-30 20:53:39.046631

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: agm005719310).

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 agm005719310
data_agm005719310
_cell_length_a     11.14167
_cell_length_b     11.14167
_cell_length_c     11.18804
_cell_angle_alpha  105.55939
_cell_angle_beta   105.55939
_cell_angle_gamma  104.86544
_cell_volume       1205.47045
_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
  K1 K 0.29678 0.29678 0.28599 1.00000
  K2 K 0.00029 0.00029 0.00063 1.00000
  K3 K 0.99561 0.99561 0.62204 1.00000
  K4 K 0.27683 0.27683 0.67379 1.00000
  K5 K 0.65218 0.42866 0.01376 1.00000
  K6 K 0.64061 0.38959 0.64455 1.00000
  K7 K 0.99585 0.65373 0.41340 1.00000
  K8 K 0.00447 0.62621 0.00201 1.00000
  K9 K 0.67705 0.29348 0.28801 1.00000
  K10 K 0.42315 0.00496 0.65235 1.00000
  K11 K 0.00496 0.42315 0.65235 1.00000
  K12 K 0.29348 0.67705 0.28801 1.00000
  K13 K 0.62621 0.00447 0.00201 1.00000
  K14 K 0.65373 0.99585 0.41340 1.00000
  K15 K 0.38959 0.64061 0.64455 1.00000
  K16 K 0.42866 0.65218 0.01376 1.00000
  Na1 Na 0.65202 0.65202 0.41466 1.00000
  Cd1 Cd 0.83006 0.83006 0.19328 1.00000
  Cd2 Cd 0.71151 0.71151 0.88880 1.00000
  Cd3 Cd 0.31591 0.13842 0.95564 1.00000
  Cd4 Cd 0.88047 0.70537 0.70479 1.00000
  Cd5 Cd 0.14881 0.96449 0.31952 1.00000
  Cd6 Cd 0.32180 0.96148 0.14184 1.00000
  Cd7 Cd 0.18652 0.82368 0.82453 1.00000
  Cd8 Cd 0.82368 0.18652 0.82453 1.00000
  Cd9 Cd 0.96148 0.32180 0.14184 1.00000
  Cd10 Cd 0.96449 0.14881 0.31952 1.00000
  Cd11 Cd 0.70537 0.88047 0.70479 1.00000
  Cd12 Cd 0.13842 0.31591 0.95564 1.00000
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