Navigation

HEAS Data Platform · Materials Science Database

Cs2HgGeO4

Alexandria ALEX

Alex-ID: agm004763019 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2HgGeO4
Alex-ID
agm004763019
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
405.27
ų
Cell a
5.8116
Å
Cell b
6.9592
Å
Cell c
11.4042
Å
α angle
83.89
°
β angle
75.24
°
γ angle
65.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HgGeO4
Cs
4.00 · 25.0%
Hg
2.00 · 12.5%
Ge
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-1.6087
eV/atom
Corrected total energy
-78.7876
eV
Raw total energy
-73.1693
eV

Electronic Structure

Indirect band gap
1.6700
eV
Direct band gap
1.9604
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

HgO Cs2GeO3

Computed at

2022-07-18 19:41:13.331844

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: agm004763019).

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 agm004763019
data_agm004763019
_cell_length_a     5.81164
_cell_length_b     6.95920
_cell_length_c     11.40419
_cell_angle_alpha  83.89257
_cell_angle_beta   75.23811
_cell_angle_gamma  65.31994
_cell_volume       405.26934
_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 0.17796 1.00000 0.64408 1.00000
  Cs2 Cs 0.82204 0.00000 0.35592 1.00000
  Cs3 Cs 0.57204 0.50000 0.85592 1.00000
  Cs4 Cs 0.92796 0.50000 0.14408 1.00000
  Hg1 Hg 0.75000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.25000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  O1 O 0.34985 0.83203 0.08453 1.00000
  O2 O 0.26641 0.16797 0.91547 1.00000
  O3 O 0.81812 0.83203 0.91547 1.00000
  O4 O 0.56561 0.16797 0.08453 1.00000
  O5 O 0.40015 0.66797 0.41547 1.00000
  O6 O 0.48359 0.33203 0.58453 1.00000
  O7 O 0.93188 0.66797 0.58453 1.00000
  O8 O 0.18439 0.33203 0.41547 1.00000
Get direct link