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Na3Ga2Hg3

Alexandria ALEX

Alex-ID: agm005579415 · Space group: Cmcm (#63)

Basic Information

Formula
Na3Ga2Hg3
Alex-ID
agm005579415
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
411.73
ų
Cell a
4.7628
Å
Cell b
6.0181
Å
Cell c
15.6412
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ga2Hg3
Na
6.00 · 37.5%
Ga
4.00 · 25.0%
Hg
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.1400
eV/atom
Corrected total energy
-24.4378
eV
Raw total energy
-24.4378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Na4Hg7 Na7Ga13 NaHg

Computed at

2023-06-06 00:16:18.609699

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: agm005579415).

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 agm005579415
data_agm005579415
_cell_length_a     4.76282
_cell_length_b     6.01810
_cell_length_c     15.64122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.31013
_cell_volume       411.73256
_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 0.92107 0.84215 0.39179 1.00000
  Na2 Na 0.07893 0.15785 0.89179 1.00000
  Na3 Na 0.92107 0.84215 0.10821 1.00000
  Na4 Na 0.07893 0.15785 0.60821 1.00000
  Na5 Na 0.62526 0.25053 0.25000 1.00000
  Na6 Na 0.37474 0.74947 0.75000 1.00000
  Ga1 Ga 0.78275 0.56551 0.90412 1.00000
  Ga2 Ga 0.21725 0.43449 0.40412 1.00000
  Ga3 Ga 0.78275 0.56551 0.59588 1.00000
  Ga4 Ga 0.21725 0.43449 0.09588 1.00000
  Hg1 Hg 0.61797 0.23593 0.45390 1.00000
  Hg2 Hg 0.38203 0.76407 0.95390 1.00000
  Hg3 Hg 0.61797 0.23593 0.04610 1.00000
  Hg4 Hg 0.38203 0.76407 0.54610 1.00000
  Hg5 Hg 0.33134 0.66269 0.25000 1.00000
  Hg6 Hg 0.66866 0.33731 0.75000 1.00000
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