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Na3In2Cu7

Alexandria ALEX

Alex-ID: agm024674461 · Space group: R-3m (#166)

Basic Information

Formula
Na3In2Cu7
Alex-ID
agm024674461
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.71
ų
Cell a
5.3087
Å
Cell b
5.3087
Å
Cell c
9.1217
Å
α angle
72.91
°
β angle
107.09
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3In2Cu7
Na
3.00 · 25.0%
In
2.00 · 16.7%
Cu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1641
eV/atom
Formation energy
0.1207
eV/atom
Corrected total energy
-37.1674
eV
Raw total energy
-37.1674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
4.2906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Na2In NaIn Cu

Computed at

2025-05-17 03:08:23

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: agm024674461).

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 agm024674461
data_agm024674461
_cell_length_a     5.30870
_cell_length_b     5.30870
_cell_length_c     9.12166
_cell_angle_alpha  72.90778
_cell_angle_beta   107.09222
_cell_angle_gamma  119.85112
_cell_volume       209.70844
_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 0.50000 1.00000
  Na2 Na 0.85729 0.14271 0.07216 1.00000
  Na3 Na 0.14271 0.85729 0.92784 1.00000
  In1 In 0.66821 0.33179 0.50509 1.00000
  In2 In 0.33179 0.66821 0.49491 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.41391 0.58609 0.23626 1.00000
  Cu3 Cu 0.41426 0.09156 0.23633 1.00000
  Cu4 Cu 0.90844 0.58574 0.23633 1.00000
  Cu5 Cu 0.58609 0.41391 0.76374 1.00000
  Cu6 Cu 0.09156 0.41426 0.76367 1.00000
  Cu7 Cu 0.58574 0.90844 0.76367 1.00000
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