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NaCd9Ga2

Alexandria ALEX

Alex-ID: agm102000536 · Space group: P6/mmm (#191)

Basic Information

Formula
NaCd9Ga2
Alex-ID
agm102000536
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
290.60
ų
Cell a
9.0937
Å
Cell b
9.0937
Å
Cell c
4.0577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd9Ga2
Na
1.00 · 8.3%
Cd
9.00 · 75.0%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-15.3738
eV
Raw total energy
-15.3738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Na2Cd11 Cd NaGa4

Computed at

2025-05-20 08:24:28

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: agm102000536).

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 agm102000536
data_agm102000536
_cell_length_a     9.09374
_cell_length_b     9.09374
_cell_length_c     4.05769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       290.59964
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.18963 0.37927 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.18963 0.81037 0.50000 1.00000
  Cd5 Cd 0.81037 0.62073 0.50000 1.00000
  Cd6 Cd 0.37927 0.18963 0.50000 1.00000
  Cd7 Cd 0.81037 0.18963 0.50000 1.00000
  Cd8 Cd 0.50000 0.50000 0.00000 1.00000
  Cd9 Cd 0.62073 0.81037 0.50000 1.00000
  Ga1 Ga 0.33333 0.66667 0.00000 1.00000
  Ga2 Ga 0.66667 0.33333 0.00000 1.00000
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