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NaHgGe

Alexandria ALEX

Alex-ID: agm003607402 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaHgGe
Alex-ID
agm003607402
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
165.16
ų
Cell a
3.9231
Å
Cell b
5.7890
Å
Cell c
7.5402
Å
α angle
105.31
°
β angle
90.02
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHgGe
Na
2.00 · 33.3%
Hg
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.0456
eV/atom
Corrected total energy
-12.8684
eV
Raw total energy
-12.8684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
1.0841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2004_spg6

Decomposition

Na4Hg7 Ge NaGe

Computed at

2022-03-07 23:09:59.438304

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: agm003607402).

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 agm003607402
data_agm003607402
_cell_length_a     3.92310
_cell_length_b     5.78899
_cell_length_c     7.54016
_cell_angle_alpha  105.31104
_cell_angle_beta   90.01634
_cell_angle_gamma  90.02089
_cell_volume       165.16495
_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 0.81212 0.40211 0.37817 1.00000
  Na2 Na 0.31203 0.75561 0.79496 1.00000
  Hg1 Hg 0.81212 0.81643 0.15166 1.00000
  Hg2 Hg 0.31148 0.34148 0.02166 1.00000
  Ge1 Ge 0.81206 0.94760 0.54512 1.00000
  Ge2 Ge 0.31227 0.21004 0.62830 1.00000
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