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TiAg2HgO4

Alexandria ALEX

Alex-ID: agm004872030 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
TiAg2HgO4
Alex-ID
agm004872030
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
130.41
ų
Cell a
4.9621
Å
Cell b
4.9621
Å
Cell c
6.3195
Å
α angle
112.19
°
β angle
112.19
°
γ angle
92.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAg2HgO4
Ti
1.00 · 12.5%
Ag
2.00 · 25.0%
Hg
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-1.4853
eV/atom
Corrected total energy
-45.6739
eV
Raw total energy
-42.8648
eV

Electronic Structure

Indirect band gap
0.3417
eV
Direct band gap
0.6301
eV
DOS at Fermi level
0.7983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

Ag2HgO2 TiO2

Computed at

2022-07-19 03:26:45.184326

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: agm004872030).

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 agm004872030
data_agm004872030
_cell_length_a     4.96206
_cell_length_b     4.96206
_cell_length_c     6.31947
_cell_angle_alpha  112.18826
_cell_angle_beta   112.18826
_cell_angle_gamma  92.18226
_cell_volume       130.41035
_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
  Ti1 Ti 0.48679 0.48679 0.97357 1.00000
  Ag1 Ag 0.75382 0.25382 0.50763 1.00000
  Ag2 Ag 0.25382 0.75382 0.50763 1.00000
  Hg1 Hg 0.04134 0.04134 0.08269 1.00000
  O1 O 0.60951 0.60951 0.78167 1.00000
  O2 O 0.38011 0.80275 0.18286 1.00000
  O3 O 0.80275 0.38011 0.18286 1.00000
  O4 O 0.17216 0.17216 0.78167 1.00000
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