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Na2Ga12Cu

Alexandria ALEX

Alex-ID: agm005779640 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Na2Ga12Cu
Alex-ID
agm005779640
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
595.67
ų
Cell a
6.1132
Å
Cell b
6.1132
Å
Cell c
15.9396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ga12Cu
Na
4.00 · 13.3%
Ga
24.00 · 80.0%
Cu
2.00 · 6.7%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.0905
eV/atom
Corrected total energy
-89.0136
eV
Raw total energy
-89.0136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_6_spg125

Decomposition

Ga2Cu NaGa4 Ga

Computed at

2023-07-17 09:33:00.828268

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: agm005779640).

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 agm005779640
data_agm005779640
_cell_length_a     6.11317
_cell_length_b     6.11317
_cell_length_c     15.93956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       595.67419
_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 0.50000 0.00000 0.25211 1.00000
  Na2 Na 0.00000 0.50000 0.25211 1.00000
  Na3 Na 0.00000 0.50000 0.74789 1.00000
  Na4 Na 0.50000 0.00000 0.74789 1.00000
  Ga1 Ga 0.50000 0.50000 0.81976 1.00000
  Ga2 Ga 0.00000 0.00000 0.81976 1.00000
  Ga3 Ga 0.75000 0.75000 0.91413 1.00000
  Ga4 Ga 0.25000 0.75000 0.91413 1.00000
  Ga5 Ga 0.00000 0.00000 0.33826 1.00000
  Ga6 Ga 0.25000 0.75000 0.08587 1.00000
  Ga7 Ga 0.81681 0.31681 0.57197 1.00000
  Ga8 Ga 0.50000 0.50000 0.33826 1.00000
  Ga9 Ga 0.25000 0.25000 0.91413 1.00000
  Ga10 Ga 0.75000 0.75000 0.08587 1.00000
  Ga11 Ga 0.31681 0.18319 0.57197 1.00000
  Ga12 Ga 0.68319 0.18319 0.42803 1.00000
  Ga13 Ga 0.00000 0.00000 0.66174 1.00000
  Ga14 Ga 0.18319 0.31681 0.42803 1.00000
  Ga15 Ga 0.25000 0.25000 0.08587 1.00000
  Ga16 Ga 0.81681 0.68319 0.42803 1.00000
  Ga17 Ga 0.68319 0.81681 0.57197 1.00000
  Ga18 Ga 0.00000 0.00000 0.18024 1.00000
  Ga19 Ga 0.18319 0.68319 0.57197 1.00000
  Ga20 Ga 0.50000 0.50000 0.66174 1.00000
  Ga21 Ga 0.75000 0.25000 0.91413 1.00000
  Ga22 Ga 0.50000 0.50000 0.18024 1.00000
  Ga23 Ga 0.31681 0.81681 0.42803 1.00000
  Ga24 Ga 0.75000 0.25000 0.08587 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
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