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Na2MgGa5Ag2

Alexandria ALEX

Alex-ID: agm005139474 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Na2MgGa5Ag2
Alex-ID
agm005139474
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
401.18
ų
Cell a
4.3014
Å
Cell b
9.6576
Å
Cell c
9.6576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgGa5Ag2
Na
4.00 · 20.0%
Mg
2.00 · 10.0%
Ga
10.00 · 50.0%
Ag
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.0807
eV/atom
Corrected total energy
-51.7781
eV
Raw total energy
-51.7781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
5.4942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

MgAg3 NaGa4 Na7Ga13 MgAg

Computed at

2022-07-15 01:05:48.151791

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: agm005139474).

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 agm005139474
data_agm005139474
_cell_length_a     4.30137
_cell_length_b     9.65759
_cell_length_c     9.65759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       401.18394
_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 0.68007 0.18007 1.00000
  Na2 Na 0.00000 0.31993 0.81993 1.00000
  Na3 Na 0.00000 0.18007 0.31993 1.00000
  Na4 Na 0.00000 0.81993 0.68007 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.19997 0.05819 1.00000
  Ga2 Ga 0.50000 0.80003 0.94181 1.00000
  Ga3 Ga 0.50000 0.05819 0.80003 1.00000
  Ga4 Ga 0.50000 0.69997 0.44181 1.00000
  Ga5 Ga 0.50000 0.94181 0.19997 1.00000
  Ga6 Ga 0.50000 0.30003 0.55819 1.00000
  Ga7 Ga 0.50000 0.55819 0.69997 1.00000
  Ga8 Ga 0.50000 0.44181 0.30003 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.11632 0.61632 1.00000
  Ag2 Ag 0.00000 0.88368 0.38368 1.00000
  Ag3 Ag 0.00000 0.61632 0.88368 1.00000
  Ag4 Ag 0.00000 0.38368 0.11632 1.00000
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