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Na4MnHg(GeO3)4

Alexandria ALEX

Alex-ID: agm010700923 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na4MnHg(GeO3)4
Alex-ID
agm010700923
Elements
5
Sites
22
Space group
C2 (#5)
Crystal system
monoclinic
Volume
340.84
ų
Cell a
5.5193
Å
Cell b
5.5193
Å
Cell c
11.8054
Å
α angle
77.92
°
β angle
77.92
°
γ angle
94.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4MnHg(GeO3)4
Na
4.00 · 18.2%
Mn
1.00 · 4.5%
Hg
1.00 · 4.5%
Ge
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-1.9952
eV/atom
Corrected total energy
-136.6690
eV
Raw total energy
-126.5607
eV

Electronic Structure

Indirect band gap
1.3615
eV
Direct band gap
1.5119
eV
DOS at Fermi level
-0.0008
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC4D4E12_17_spg5

Decomposition

Mn2O3 Hg6Ge2O7 Na4Ge9O20 Na2GeO3

Computed at

2024-05-04 18:36:24.150089

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: agm010700923).

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 agm010700923
data_agm010700923
_cell_length_a     5.51930
_cell_length_b     5.51930
_cell_length_c     11.80540
_cell_angle_alpha  77.91997
_cell_angle_beta   77.91997
_cell_angle_gamma  94.76041
_cell_volume       340.83713
_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 0.32941 0.37162 0.34504 1.00000
  Na2 Na 0.62838 0.67059 0.65495 1.00000
  Na3 Na 0.92252 0.44964 0.16594 1.00000
  Na4 Na 0.55036 0.07748 0.83406 1.00000
  Mn1 Mn 0.75925 0.24075 0.50000 1.00000
  Hg1 Hg 0.51050 0.48950 0.00000 1.00000
  Ge1 Ge 0.91028 0.83564 0.33652 1.00000
  Ge2 Ge 0.16436 0.08972 0.66348 1.00000
  Ge3 Ge 0.49271 0.92610 0.16932 1.00000
  Ge4 Ge 0.07390 0.50729 0.83068 1.00000
  O1 O 0.84179 0.62062 0.47328 1.00000
  O2 O 0.37938 0.15821 0.52672 1.00000
  O3 O 0.56435 0.88836 0.02389 1.00000
  O4 O 0.11164 0.43565 0.97611 1.00000
  O5 O 0.67947 0.74544 0.25708 1.00000
  O6 O 0.25456 0.32053 0.74292 1.00000
  O7 O 0.18575 0.75188 0.24504 1.00000
  O8 O 0.24812 0.81425 0.75496 1.00000
  O9 O 0.93580 0.14969 0.34269 1.00000
  O10 O 0.85031 0.06420 0.65731 1.00000
  O11 O 0.52037 0.23918 0.17884 1.00000
  O12 O 0.76082 0.47963 0.82116 1.00000
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