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Na8GaCu2

Alexandria ALEX

Alex-ID: agm012283587 · Space group: C2/m (#12)

Basic Information

Formula
Na8GaCu2
Alex-ID
agm012283587
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.20
ų
Cell a
7.5269
Å
Cell b
7.5269
Å
Cell c
11.0368
Å
α angle
73.55
°
β angle
73.55
°
γ angle
33.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8GaCu2
Na
8.00 · 72.7%
Ga
1.00 · 9.1%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
0.0586
eV/atom
Corrected total energy
-21.2570
eV
Raw total energy
-21.2570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2818_spg71

Decomposition

Na7Ga13 Na Cu

Computed at

2024-05-30 05:04:48.206200

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: agm012283587).

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 agm012283587
data_agm012283587
_cell_length_a     7.52690
_cell_length_b     7.52690
_cell_length_c     11.03683
_cell_angle_alpha  73.55163
_cell_angle_beta   73.55163
_cell_angle_gamma  33.09629
_cell_volume       326.19930
_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 0.63497 0.63497 0.45897 1.00000
  Na2 Na 0.32026 0.32026 0.89956 1.00000
  Na3 Na 0.99789 0.99789 0.25943 1.00000
  Na4 Na 0.68855 0.68855 0.76513 1.00000
  Na5 Na 0.31145 0.31145 0.23487 1.00000
  Na6 Na 0.00211 0.00211 0.74057 1.00000
  Na7 Na 0.67974 0.67974 0.10044 1.00000
  Na8 Na 0.36503 0.36503 0.54103 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.08869 0.08869 0.96618 1.00000
  Cu2 Cu 0.91131 0.91131 0.03382 1.00000
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