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ErIn4HgO8

Alexandria ALEX

Alex-ID: agm004917876 · Space group: R3m (#160)

Basic Information

Formula
ErIn4HgO8
Alex-ID
agm004917876
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
210.82
ų
Cell a
6.6444
Å
Cell b
6.6444
Å
Cell c
6.7172
Å
α angle
60.36
°
β angle
60.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErIn4HgO8
Er
1.00 · 7.1%
In
4.00 · 28.6%
Hg
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-2.0586
eV/atom
Corrected total energy
-84.4888
eV
Raw total energy
-78.8705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

In2O3 Er2O3 Hg HgO

Computed at

2022-07-02 14:05:23.441977

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: agm004917876).

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 agm004917876
data_agm004917876
_cell_length_a     6.64439
_cell_length_b     6.64439
_cell_length_c     6.71724
_cell_angle_alpha  60.35814
_cell_angle_beta   60.35814
_cell_angle_gamma  60.00000
_cell_volume       210.82193
_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
  Er1 Er 0.00091 0.00091 0.99726 1.00000
  In1 In 0.62496 0.62496 0.12513 1.00000
  In2 In 0.00034 0.49849 0.50083 1.00000
  In3 In 0.49849 0.00034 0.50083 1.00000
  In4 In 0.00034 0.00034 0.50083 1.00000
  Hg1 Hg 0.37354 0.37354 0.87939 1.00000
  O1 O 0.23652 0.79601 0.73095 1.00000
  O2 O 0.79601 0.23652 0.73095 1.00000
  O3 O 0.23652 0.23652 0.73095 1.00000
  O4 O 0.23310 0.23310 0.30070 1.00000
  O5 O 0.75776 0.22168 0.26279 1.00000
  O6 O 0.22168 0.75776 0.26279 1.00000
  O7 O 0.75776 0.75776 0.26279 1.00000
  O8 O 0.76206 0.76206 0.71383 1.00000
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