Navigation

HEAS Data Platform · Materials Science Database

Na3(Cd2Ga)2

Alexandria ALEX

Alex-ID: agm005671012 · Space group: Cccm (#66)

Basic Information

Formula
Na3(Cd2Ga)2
Alex-ID
agm005671012
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
418.99
ų
Cell a
6.5812
Å
Cell b
8.5756
Å
Cell c
8.5756
Å
α angle
59.96
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(Cd2Ga)2
Na
6.00 · 33.3%
Cd
8.00 · 44.4%
Ga
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.0978
eV/atom
Corrected total energy
-29.1813
eV
Raw total energy
-29.1813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.6323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

Na7Ga13 NaCd2 NaGa4

Computed at

2023-06-30 20:54:27.294300

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: agm005671012).

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 agm005671012
data_agm005671012
_cell_length_a     6.58121
_cell_length_b     8.57559
_cell_length_c     8.57559
_cell_angle_alpha  59.96303
_cell_angle_beta   90.00666
_cell_angle_gamma  90.00665
_cell_volume       418.98906
_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 0.75000 0.16619 0.16667 1.00000
  Na2 Na 0.75000 0.83333 0.83381 1.00000
  Na3 Na 0.25000 0.83381 0.83333 1.00000
  Na4 Na 0.25000 0.16667 0.16619 1.00000
  Na5 Na 0.25000 0.50012 0.49988 1.00000
  Na6 Na 0.75000 0.49988 0.50012 1.00000
  Cd1 Cd 0.49996 0.83315 0.17664 1.00000
  Cd2 Cd 0.00004 0.82336 0.16685 1.00000
  Cd3 Cd 0.50004 0.16685 0.82336 1.00000
  Cd4 Cd 0.99996 0.17664 0.83315 1.00000
  Cd5 Cd 0.00073 0.17512 0.49055 1.00000
  Cd6 Cd 0.49927 0.50945 0.82488 1.00000
  Cd7 Cd 0.99927 0.82488 0.50945 1.00000
  Cd8 Cd 0.50073 0.49055 0.17512 1.00000
  Ga1 Ga 0.50097 0.15634 0.49808 1.00000
  Ga2 Ga 0.99903 0.50192 0.84366 1.00000
  Ga3 Ga 0.49903 0.84366 0.50192 1.00000
  Ga4 Ga 0.00097 0.49808 0.15634 1.00000
Get direct link