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CsHgGeO4

Alexandria ALEX

Alex-ID: agm005048554 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsHgGeO4
Alex-ID
agm005048554
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
276.41
ų
Cell a
5.8944
Å
Cell b
6.1630
Å
Cell c
7.9902
Å
α angle
90.00
°
β angle
107.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHgGeO4
Cs
2.00 · 14.3%
Hg
2.00 · 14.3%
Ge
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-1.4341
eV/atom
Corrected total energy
-71.4120
eV
Raw total energy
-65.7937
eV

Electronic Structure

Indirect band gap
0.0227
eV
Direct band gap
0.0227
eV
DOS at Fermi level
2.6232
Total magnetisation
2.0833
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

CsO12 HgO Cs4Ge3O8 Cs6Ge10O23

Computed at

2022-07-16 02:06:02.522304

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: agm005048554).

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 agm005048554
data_agm005048554
_cell_length_a     5.89445
_cell_length_b     6.16299
_cell_length_c     7.99018
_cell_angle_alpha  90.00000
_cell_angle_beta   107.77212
_cell_angle_gamma  90.00000
_cell_volume       276.41094
_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
  Cs1 Cs 0.70640 0.75000 0.93617 1.00000
  Cs2 Cs 0.29360 0.25000 0.06383 1.00000
  Hg1 Hg 0.79942 0.75000 0.45413 1.00000
  Hg2 Hg 0.20058 0.25000 0.54587 1.00000
  Ge1 Ge 0.26349 0.75000 0.35264 1.00000
  Ge2 Ge 0.73651 0.25000 0.64736 1.00000
  O1 O 0.95092 0.46533 0.67002 1.00000
  O2 O 0.04908 0.96533 0.32998 1.00000
  O3 O 0.04908 0.53467 0.32998 1.00000
  O4 O 0.95092 0.03467 0.67002 1.00000
  O5 O 0.42933 0.75000 0.20143 1.00000
  O6 O 0.57067 0.25000 0.79857 1.00000
  O7 O 0.49099 0.75000 0.55918 1.00000
  O8 O 0.50901 0.25000 0.44082 1.00000
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