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Li2HgAs2O7

Alexandria ALEX

Alex-ID: agm004589553 · Space group: R32 (#155)

Basic Information

Formula
Li2HgAs2O7
Alex-ID
agm004589553
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
189.05
ų
Cell a
5.3964
Å
Cell b
5.3964
Å
Cell c
8.1178
Å
α angle
70.59
°
β angle
70.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2HgAs2O7
Li
2.00 · 16.7%
Hg
1.00 · 8.3%
As
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-1.7002
eV/atom
Corrected total energy
-68.5980
eV
Raw total energy
-63.6819
eV

Electronic Structure

Indirect band gap
1.8567
eV
Direct band gap
1.8743
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

Hg3(AsO4)2 Hg(AsO3)2 Li3AsO4

Computed at

2022-06-25 13:21:38.107480

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: agm004589553).

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 agm004589553
data_agm004589553
_cell_length_a     5.39641
_cell_length_b     5.39641
_cell_length_c     8.11777
_cell_angle_alpha  70.58657
_cell_angle_beta   70.58657
_cell_angle_gamma  60.00000
_cell_volume       189.04871
_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
  Li1 Li 0.75465 0.75465 0.73605 1.00000
  Li2 Li 0.24535 0.24535 0.26395 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  As1 As 0.92146 0.92146 0.23561 1.00000
  As2 As 0.07854 0.07854 0.76439 1.00000
  O1 O 0.20538 0.90266 0.29587 1.00000
  O2 O 0.59610 0.20538 0.29587 1.00000
  O3 O 0.90266 0.59610 0.29587 1.00000
  O4 O 0.40390 0.09734 0.70413 1.00000
  O5 O 0.79462 0.40390 0.70413 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.09734 0.79462 0.70413 1.00000
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