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K4FeHg(GeO3)4

Alexandria ALEX

Alex-ID: agm010701428 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
K4FeHg(GeO3)4
Alex-ID
agm010701428
Elements
5
Sites
22
Space group
C2 (#5)
Crystal system
monoclinic
Volume
377.92
ų
Cell a
5.5008
Å
Cell b
5.5008
Å
Cell c
13.1110
Å
α angle
77.56
°
β angle
102.44
°
γ angle
95.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4FeHg(GeO3)4
K
4.00 · 18.2%
Fe
1.00 · 4.5%
Hg
1.00 · 4.5%
Ge
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-1.9816
eV/atom
Corrected total energy
-134.7947
eV
Raw total energy
-123.6342
eV

Electronic Structure

Indirect band gap
1.4362
eV
Direct band gap
1.4368
eV
DOS at Fermi level
-0.0010
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4D4E12_17_spg5

Decomposition

K2Ge2O5 KFeGeO4 HgO Hg

Computed at

2025-01-06 08:04:04

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: agm010701428).

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 agm010701428
data_agm010701428
_cell_length_a     5.50079
_cell_length_b     5.50079
_cell_length_c     13.11104
_cell_angle_alpha  77.55882
_cell_angle_beta   102.44118
_cell_angle_gamma  95.13981
_cell_volume       377.92227
_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
  K1 K 0.31407 0.69493 0.64037 1.00000
  K2 K 0.69493 0.31407 0.35963 1.00000
  K3 K 0.40132 0.10961 0.85314 1.00000
  K4 K 0.10961 0.40132 0.14686 1.00000
  Fe1 Fe 0.26026 0.26026 0.50000 1.00000
  Hg1 Hg 0.56763 0.56763 0.00000 1.00000
  Ge1 Ge 0.83500 0.21039 0.66434 1.00000
  Ge2 Ge 0.21039 0.83500 0.33566 1.00000
  Ge3 Ge 0.91584 0.63567 0.82412 1.00000
  Ge4 Ge 0.63567 0.91584 0.17588 1.00000
  O1 O 0.96900 0.33990 0.55473 1.00000
  O2 O 0.33990 0.96900 0.44527 1.00000
  O3 O 0.12381 0.65424 0.94171 1.00000
  O4 O 0.65424 0.12381 0.05829 1.00000
  O5 O 0.95343 0.89892 0.71619 1.00000
  O6 O 0.89892 0.95343 0.28381 1.00000
  O7 O 0.97759 0.37242 0.77192 1.00000
  O8 O 0.37242 0.97759 0.22808 1.00000
  O9 O 0.51021 0.21191 0.64205 1.00000
  O10 O 0.21191 0.51021 0.35795 1.00000
  O11 O 0.59820 0.61564 0.83691 1.00000
  O12 O 0.61564 0.59820 0.16309 1.00000
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