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NaGa2Cu

Alexandria ALEX

Alex-ID: agm005682434 · Space group: Pmmn (#59)

Basic Information

Formula
NaGa2Cu
Alex-ID
agm005682434
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
155.65
ų
Cell a
4.0883
Å
Cell b
5.4914
Å
Cell c
6.9330
Å
α angle
90.00
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGa2Cu
Na
2.00 · 25.0%
Ga
4.00 · 50.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.0653
eV/atom
Corrected total energy
-23.5975
eV
Raw total energy
-23.5975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
2.6955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_538_spg26

Decomposition

Ga4Cu9 Na7Ga13 Cu

Computed at

2023-07-12 07:21:19.746562

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: agm005682434).

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 agm005682434
data_agm005682434
_cell_length_a     4.08835
_cell_length_b     5.49144
_cell_length_c     6.93304
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99183
_cell_angle_gamma  90.00000
_cell_volume       155.65302
_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 0.75007 0.75000 0.06107 1.00000
  Na2 Na 0.24993 0.25000 0.93893 1.00000
  Ga1 Ga 0.25007 0.50882 0.35663 1.00000
  Ga2 Ga 0.74993 0.49118 0.64337 1.00000
  Ga3 Ga 0.74993 0.00882 0.64337 1.00000
  Ga4 Ga 0.25007 0.99118 0.35663 1.00000
  Cu1 Cu 0.24989 0.75000 0.67897 1.00000
  Cu2 Cu 0.75011 0.25000 0.32103 1.00000
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