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Na8Ga4Hg

Alexandria ALEX

Alex-ID: agm097376544 · Space group: P1 (#1)

Basic Information

Formula
Na8Ga4Hg
Alex-ID
agm097376544
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
347.48
ų
Cell a
5.3267
Å
Cell b
9.7301
Å
Cell c
8.2721
Å
α angle
125.85
°
β angle
89.31
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Ga4Hg
Na
8.00 · 61.5%
Ga
4.00 · 30.8%
Hg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.0496
eV/atom
Corrected total energy
-23.6754
eV
Raw total energy
-23.6754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0753
eV
DOS at Fermi level
3.8293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1677_spg6

Decomposition

Na8Hg3 Na7Ga13 Na

Computed at

2025-06-16 23:35:56

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: agm097376544).

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 agm097376544
data_agm097376544
_cell_length_a     5.32671
_cell_length_b     9.73008
_cell_length_c     8.27207
_cell_angle_alpha  125.85085
_cell_angle_beta   89.31396
_cell_angle_gamma  90.12302
_cell_volume       347.47818
_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 0.61362 0.76856 0.13380 1.00000
  Na2 Na 0.61345 0.42381 0.14432 1.00000
  Na3 Na 0.61927 0.22391 0.53190 1.00000
  Na4 Na 0.60992 0.92788 0.59725 1.00000
  Na5 Na 0.12609 0.23146 0.28369 1.00000
  Na6 Na 0.11173 0.69500 0.53173 1.00000
  Na7 Na 0.61142 0.61444 0.68738 1.00000
  Na8 Na 0.11110 0.20452 0.83299 1.00000
  Ga1 Ga 0.11516 0.83591 0.99167 1.00000
  Ga2 Ga 0.11343 0.60356 0.11347 1.00000
  Ga3 Ga 0.11088 0.49055 0.74462 1.00000
  Ga4 Ga 0.11212 0.94166 0.37741 1.00000
  Hg1 Hg 0.63182 0.03873 0.02978 1.00000
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