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Na(Cu3Si)3

Alexandria ALEX

Alex-ID: agm006014592 · Space group: C2/m (#12)

Basic Information

Formula
Na(Cu3Si)3
Alex-ID
agm006014592
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.51
ų
Cell a
4.8794
Å
Cell b
6.3067
Å
Cell c
6.4475
Å
α angle
82.22
°
β angle
67.77
°
γ angle
69.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Cu3Si)3
Na
1.00 · 7.7%
Cu
9.00 · 69.2%
Si
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.0014
eV/atom
Corrected total energy
-55.0454
eV
Raw total energy
-55.0454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0374
eV
DOS at Fermi level
1.9889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

NaCuSi Cu15Si4 Na

Computed at

2023-08-10 04:24:17.879699

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: agm006014592).

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 agm006014592
data_agm006014592
_cell_length_a     4.87944
_cell_length_b     6.30672
_cell_length_c     6.44746
_cell_angle_alpha  82.22396
_cell_angle_beta   67.76541
_cell_angle_gamma  69.04946
_cell_volume       171.51432
_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
  Cu1 Cu 0.71133 0.77909 0.77650 1.00000
  Cu2 Cu 0.28867 0.22091 0.22350 1.00000
  Cu3 Cu 0.51217 0.22091 0.77650 1.00000
  Cu4 Cu 0.48783 0.77909 0.22350 1.00000
  Cu5 Cu 0.66107 0.34637 0.35114 1.00000
  Cu6 Cu 0.33893 0.65363 0.64886 1.00000
  Cu7 Cu 0.98779 0.65363 0.35114 1.00000
  Cu8 Cu 0.01220 0.34637 0.64886 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.50000 1.00000
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