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NaCd5Ga

Alexandria ALEX

Alex-ID: agm005759980 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
NaCd5Ga
Alex-ID
agm005759980
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
172.88
ų
Cell a
5.4902
Å
Cell b
5.4902
Å
Cell c
6.2892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd5Ga
Na
1.00 · 14.3%
Cd
5.00 · 71.4%
Ga
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
0.0398
eV/atom
Corrected total energy
-8.6876
eV
Raw total energy
-8.6876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
3.0686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_730_spg65

Decomposition

Na2Cd11 Cd NaGa4

Computed at

2023-07-14 13:51:03.464038

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: agm005759980).

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 agm005759980
data_agm005759980
_cell_length_a     5.49022
_cell_length_b     5.49022
_cell_length_c     6.28915
_cell_angle_alpha  89.99944
_cell_angle_beta   89.99956
_cell_angle_gamma  114.22121
_cell_volume       172.88273
_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 0.49999 0.99998 0.24479 1.00000
  Cd2 Cd 0.99998 0.49999 0.24479 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Cd4 Cd 0.00002 0.50001 0.75521 1.00000
  Cd5 Cd 0.50001 0.00002 0.75521 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
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