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Na7Ga13

Alexandria ALEX

Alex-ID: agm006227971 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na7Ga13
Alex-ID
agm006227971
Elements
2
Sites
120
Space group
R-3m (#166)
Crystal system
trigonal
Volume
2,556.63
ų
Cell a
15.6651
Å
Cell b
15.6651
Å
Cell c
15.6651
Å
α angle
57.42
°
β angle
57.42
°
γ angle
57.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7Ga13
Na
42.00 · 35.0%
Ga
78.00 · 65.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1755
eV/atom
Corrected total energy
-312.7518
eV
Raw total energy
-312.7518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
17.4064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A7B13_0_spg166

Decomposition

Na7Ga13

Computed at

2024-11-01 21:39:04

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: agm006227971).

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 agm006227971
data_agm006227971
_cell_length_a     15.66507
_cell_length_b     15.66507
_cell_length_c     15.66507
_cell_angle_alpha  57.41659
_cell_angle_beta   57.41659
_cell_angle_gamma  57.41659
_cell_volume       2556.62758
_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 0.49997 0.25256 0.87885 1.00000
  Na2 Na 0.25388 0.87253 0.87253 1.00000
  Na3 Na 0.12115 0.50003 0.74744 1.00000
  Na4 Na 0.49997 0.87885 0.25256 1.00000
  Na5 Na 0.13999 0.50962 0.13999 1.00000
  Na6 Na 0.12115 0.74744 0.50003 1.00000
  Na7 Na 0.49038 0.86001 0.86001 1.00000
  Na8 Na 0.62010 0.62010 0.62010 1.00000
  Na9 Na 0.75492 0.06164 0.75492 1.00000
  Na10 Na 0.12747 0.12747 0.74612 1.00000
  Na11 Na 0.74612 0.12747 0.12747 1.00000
  Na12 Na 0.75492 0.75492 0.06164 1.00000
  Na13 Na 0.87885 0.25256 0.49997 1.00000
  Na14 Na 0.93836 0.24508 0.24508 1.00000
  Na15 Na 0.04529 0.04529 0.04529 1.00000
  Na16 Na 0.24508 0.93836 0.24508 1.00000
  Na17 Na 0.13999 0.13999 0.50962 1.00000
  Na18 Na 0.28163 0.28163 0.66583 1.00000
  Na19 Na 0.87253 0.25388 0.87253 1.00000
  Na20 Na 0.71837 0.71837 0.33417 1.00000
  Na21 Na 0.86001 0.86001 0.49038 1.00000
  Na22 Na 0.87253 0.87253 0.25388 1.00000
  Na23 Na 0.74744 0.12115 0.50003 1.00000
  Na24 Na 0.12747 0.74612 0.12747 1.00000
  Na25 Na 0.71837 0.33417 0.71837 1.00000
  Na26 Na 0.74744 0.50003 0.12115 1.00000
  Na27 Na 0.28163 0.66583 0.28163 1.00000
  Na28 Na 0.66583 0.28163 0.28163 1.00000
  Na29 Na 0.24508 0.24508 0.93836 1.00000
  Na30 Na 0.06164 0.75492 0.75492 1.00000
  Na31 Na 0.95471 0.95471 0.95471 1.00000
  Na32 Na 0.25256 0.49997 0.87885 1.00000
  Na33 Na 0.87885 0.49997 0.25256 1.00000
  Na34 Na 0.71149 0.71149 0.71149 1.00000
  Na35 Na 0.28851 0.28851 0.28851 1.00000
  Na36 Na 0.86001 0.49038 0.86001 1.00000
  Na37 Na 0.50003 0.74744 0.12115 1.00000
  Na38 Na 0.33417 0.71837 0.71837 1.00000
  Na39 Na 0.37990 0.37990 0.37990 1.00000
  Na40 Na 0.25256 0.87885 0.49997 1.00000
  Na41 Na 0.50962 0.13999 0.13999 1.00000
  Na42 Na 0.50003 0.12115 0.74744 1.00000
  Ga1 Ga 0.50916 0.16068 0.50916 1.00000
  Ga2 Ga 0.08342 0.39601 0.08342 1.00000
  Ga3 Ga 0.60399 0.91658 0.91658 1.00000
  Ga4 Ga 0.08342 0.08342 0.39601 1.00000
  Ga5 Ga 0.99413 0.38696 0.99413 1.00000
  Ga6 Ga 0.61889 0.29994 0.61889 1.00000
  Ga7 Ga 0.67056 0.48853 0.48853 1.00000
  Ga8 Ga 0.92743 0.12096 0.73619 1.00000
  Ga9 Ga 0.26381 0.07257 0.87904 1.00000
  Ga10 Ga 0.61641 0.96234 0.31132 1.00000
  Ga11 Ga 0.96234 0.61641 0.31132 1.00000
  Ga12 Ga 0.50916 0.50916 0.16068 1.00000
  Ga13 Ga 0.12096 0.73619 0.92743 1.00000
  Ga14 Ga 0.71882 0.71882 0.90841 1.00000
  Ga15 Ga 0.29994 0.61889 0.61889 1.00000
  Ga16 Ga 0.91658 0.91658 0.60399 1.00000
  Ga17 Ga 0.60868 0.60868 0.95734 1.00000
  Ga18 Ga 0.04266 0.39132 0.39132 1.00000
  Ga19 Ga 0.03766 0.38359 0.68868 1.00000
  Ga20 Ga 0.39601 0.08342 0.08342 1.00000
  Ga21 Ga 0.87904 0.26381 0.07257 1.00000
  Ga22 Ga 0.68868 0.03766 0.38359 1.00000
  Ga23 Ga 0.96234 0.31132 0.61641 1.00000
  Ga24 Ga 0.61641 0.31132 0.96234 1.00000
  Ga25 Ga 0.00587 0.00587 0.61304 1.00000
  Ga26 Ga 0.15943 0.33273 0.51092 1.00000
  Ga27 Ga 0.09159 0.28118 0.28118 1.00000
  Ga28 Ga 0.95734 0.60868 0.60868 1.00000
  Ga29 Ga 0.07257 0.87904 0.26381 1.00000
  Ga30 Ga 0.49084 0.49084 0.83932 1.00000
  Ga31 Ga 0.28118 0.28118 0.09159 1.00000
  Ga32 Ga 0.61304 0.00587 0.00587 1.00000
  Ga33 Ga 0.38111 0.70006 0.38111 1.00000
  Ga34 Ga 0.48908 0.84057 0.66727 1.00000
  Ga35 Ga 0.31132 0.96234 0.61641 1.00000
  Ga36 Ga 0.91658 0.60399 0.91658 1.00000
  Ga37 Ga 0.12096 0.92743 0.73619 1.00000
  Ga38 Ga 0.03766 0.68868 0.38359 1.00000
  Ga39 Ga 0.48853 0.48853 0.67056 1.00000
  Ga40 Ga 0.32944 0.51147 0.51147 1.00000
  Ga41 Ga 0.90841 0.71882 0.71882 1.00000
  Ga42 Ga 0.51147 0.51147 0.32944 1.00000
  Ga43 Ga 0.38111 0.38111 0.70006 1.00000
  Ga44 Ga 0.70006 0.38111 0.38111 1.00000
  Ga45 Ga 0.48853 0.67056 0.48853 1.00000
  Ga46 Ga 0.38359 0.03766 0.68868 1.00000
  Ga47 Ga 0.51092 0.15943 0.33273 1.00000
  Ga48 Ga 0.33273 0.51092 0.15943 1.00000
  Ga49 Ga 0.83932 0.49084 0.49084 1.00000
  Ga50 Ga 0.51147 0.32944 0.51147 1.00000
  Ga51 Ga 0.99413 0.99413 0.38696 1.00000
  Ga52 Ga 0.66727 0.84057 0.48908 1.00000
  Ga53 Ga 0.84057 0.66727 0.48908 1.00000
  Ga54 Ga 0.39132 0.04266 0.39132 1.00000
  Ga55 Ga 0.73619 0.12096 0.92743 1.00000
  Ga56 Ga 0.49084 0.83932 0.49084 1.00000
  Ga57 Ga 0.33273 0.15943 0.51092 1.00000
  Ga58 Ga 0.38359 0.68868 0.03766 1.00000
  Ga59 Ga 0.31132 0.61641 0.96234 1.00000
  Ga60 Ga 0.28118 0.09159 0.28118 1.00000
  Ga61 Ga 0.48908 0.66727 0.84057 1.00000
  Ga62 Ga 0.38696 0.99413 0.99413 1.00000
  Ga63 Ga 0.61889 0.61889 0.29994 1.00000
  Ga64 Ga 0.68868 0.38359 0.03766 1.00000
  Ga65 Ga 0.26381 0.87904 0.07257 1.00000
  Ga66 Ga 0.07257 0.26381 0.87904 1.00000
  Ga67 Ga 0.66727 0.48908 0.84057 1.00000
  Ga68 Ga 0.16068 0.50916 0.50916 1.00000
  Ga69 Ga 0.39132 0.39132 0.04266 1.00000
  Ga70 Ga 0.87904 0.07257 0.26381 1.00000
  Ga71 Ga 0.71882 0.90841 0.71882 1.00000
  Ga72 Ga 0.60868 0.95734 0.60868 1.00000
  Ga73 Ga 0.84057 0.48908 0.66727 1.00000
  Ga74 Ga 0.15943 0.51092 0.33273 1.00000
  Ga75 Ga 0.51092 0.33273 0.15943 1.00000
  Ga76 Ga 0.73619 0.92743 0.12096 1.00000
  Ga77 Ga 0.92743 0.73619 0.12096 1.00000
  Ga78 Ga 0.00587 0.61304 0.00587 1.00000
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