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NaCd2Sb

Alexandria ALEX

Alex-ID: agm005777084 · Space group: P4/nmm (#129)

Basic Information

Formula
NaCd2Sb
Alex-ID
agm005777084
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
223.99
ų
Cell a
4.5511
Å
Cell b
4.5511
Å
Cell c
10.8144
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd2Sb
Na
2.00 · 25.0%
Cd
4.00 · 50.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.1546
eV/atom
Corrected total energy
-15.8141
eV
Raw total energy
-15.8141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1842
eV
DOS at Fermi level
1.0633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_54_spg129

Decomposition

NaCdSb Cd

Computed at

2023-07-12 07:00:51.638764

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: agm005777084).

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 agm005777084
data_agm005777084
_cell_length_a     4.55107
_cell_length_b     4.55108
_cell_length_c     10.81443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.99152
_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 0.50000 0.00000 0.24706 1.00000
  Na2 Na 0.00000 0.50000 0.75294 1.00000
  Cd1 Cd 0.50000 0.00000 0.96100 1.00000
  Cd2 Cd 0.00000 0.50000 0.03900 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Cd4 Cd 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.67720 1.00000
  Sb2 Sb 0.00000 0.50000 0.32280 1.00000
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