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NaGa5Ag7

Alexandria ALEX

Alex-ID: agm003679620 · Space group: Imm2 (#44)

Basic Information

Formula
NaGa5Ag7
Alex-ID
agm003679620
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
240.25
ų
Cell a
5.5552
Å
Cell b
7.1389
Å
Cell c
7.1389
Å
α angle
80.89
°
β angle
67.10
°
γ angle
67.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGa5Ag7
Na
1.00 · 7.7%
Ga
5.00 · 38.5%
Ag
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.0202
eV/atom
Corrected total energy
-36.6875
eV
Raw total energy
-36.6875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_45_spg44

Decomposition

GaAg3 Na7Ga13 NaGa4

Computed at

2022-04-10 07:13:59.588898

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: agm003679620).

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 agm003679620
data_agm003679620
_cell_length_a     5.55523
_cell_length_b     7.13892
_cell_length_c     7.13892
_cell_angle_alpha  80.89007
_cell_angle_beta   67.10270
_cell_angle_gamma  67.10270
_cell_volume       240.25058
_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 0.99672 0.00328 0.00328 1.00000
  Ga1 Ga 0.49989 0.99753 0.49720 1.00000
  Ga2 Ga 0.00538 0.99753 0.49720 1.00000
  Ga3 Ga 0.49989 0.49720 0.99753 1.00000
  Ga4 Ga 0.00538 0.49720 0.99753 1.00000
  Ga5 Ga 0.72052 0.77948 0.77948 1.00000
  Ag1 Ag 0.65233 0.34767 0.34767 1.00000
  Ag2 Ag 0.33721 0.66279 0.66279 1.00000
  Ag3 Ag 0.99893 0.34298 0.65916 1.00000
  Ag4 Ag 0.99893 0.65916 0.34298 1.00000
  Ag5 Ag 0.27597 0.22403 0.22403 1.00000
  Ag6 Ag 0.50442 0.78280 0.20836 1.00000
  Ag7 Ag 0.50442 0.20836 0.78280 1.00000
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