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Na3(Cd2In)2

Alexandria ALEX

Alex-ID: agm005602960 · Space group: Cccm (#66)

Basic Information

Formula
Na3(Cd2In)2
Alex-ID
agm005602960
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
458.58
ų
Cell a
6.7471
Å
Cell b
8.8584
Å
Cell c
8.8584
Å
α angle
60.01
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(Cd2In)2
Na
6.00 · 33.3%
Cd
8.00 · 44.4%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.1116
eV/atom
Corrected total energy
-28.3899
eV
Raw total energy
-28.3899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.9560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

NaIn2 NaCd2

Computed at

2023-06-30 20:51:36.659903

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: agm005602960).

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 agm005602960
data_agm005602960
_cell_length_a     6.74706
_cell_length_b     8.85844
_cell_length_c     8.85844
_cell_angle_alpha  60.01349
_cell_angle_beta   89.99027
_cell_angle_gamma  89.99027
_cell_volume       458.58330
_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 0.75002 0.16503 0.16572 1.00000
  Na2 Na 0.74998 0.83428 0.83497 1.00000
  Na3 Na 0.24998 0.83497 0.83428 1.00000
  Na4 Na 0.25002 0.16572 0.16503 1.00000
  Na5 Na 0.25000 0.50016 0.49984 1.00000
  Na6 Na 0.75000 0.49984 0.50016 1.00000
  Cd1 Cd 0.49995 0.83293 0.16458 1.00000
  Cd2 Cd 0.00005 0.83542 0.16707 1.00000
  Cd3 Cd 0.50005 0.16707 0.83542 1.00000
  Cd4 Cd 0.99995 0.16458 0.83293 1.00000
  Cd5 Cd 0.00083 0.16358 0.50253 1.00000
  Cd6 Cd 0.49917 0.49747 0.83642 1.00000
  Cd7 Cd 0.99917 0.83642 0.49747 1.00000
  Cd8 Cd 0.50083 0.50253 0.16358 1.00000
  In1 In 0.50126 0.17000 0.49828 1.00000
  In2 In 0.99874 0.50172 0.83000 1.00000
  In3 In 0.49874 0.83000 0.50172 1.00000
  In4 In 0.00126 0.49828 0.17000 1.00000
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