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NaIn3Cu

Alexandria ALEX

Alex-ID: agm005824809 · Space group: P2_1/m (#11)

Basic Information

Formula
NaIn3Cu
Alex-ID
agm005824809
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
240.20
ų
Cell a
4.4090
Å
Cell b
7.3453
Å
Cell c
7.7798
Å
α angle
72.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn3Cu
Na
2.00 · 20.0%
In
6.00 · 60.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.0207
eV/atom
Corrected total energy
-27.7828
eV
Raw total energy
-27.7828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.6476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5784_spg6

Decomposition

NaIn2 In Cu

Computed at

2023-07-04 19:37:41.850711

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: agm005824809).

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 agm005824809
data_agm005824809
_cell_length_a     4.40902
_cell_length_b     7.34533
_cell_length_c     7.77981
_cell_angle_alpha  72.42716
_cell_angle_beta   90.00199
_cell_angle_gamma  89.99911
_cell_volume       240.19674
_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 0.38077 0.52749 0.23608 1.00000
  Na2 Na 0.88077 0.14746 0.57028 1.00000
  In1 In 0.88088 0.66971 0.49322 1.00000
  In2 In 0.38090 0.00541 0.31272 1.00000
  In3 In 0.88116 0.68894 0.88747 1.00000
  In4 In 0.88061 0.26174 0.06634 1.00000
  In5 In 0.38069 0.41294 0.74011 1.00000
  In6 In 0.38123 0.98558 0.91853 1.00000
  Cu1 Cu 0.38135 0.80052 0.66293 1.00000
  Cu2 Cu 0.88160 0.87409 0.14263 1.00000
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