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Er8Hg4O

Alexandria ALEX

Alex-ID: agm097674537 · Space group: Amm2 (#38)

Basic Information

Formula
Er8Hg4O
Alex-ID
agm097674537
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
336.68
ų
Cell a
3.8121
Å
Cell b
9.7585
Å
Cell c
10.2805
Å
α angle
61.68
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Hg4O
Er
8.00 · 61.5%
Hg
4.00 · 30.8%
O
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2016
eV/atom
Formation energy
-0.6313
eV/atom
Corrected total energy
-51.1114
eV
Raw total energy
-50.4091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
11.1587
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

Er2Hg ErHg Er2O3

Computed at

2025-06-17 23:45:42

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: agm097674537).

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 agm097674537
data_agm097674537
_cell_length_a     3.81213
_cell_length_b     9.75848
_cell_length_c     10.28048
_cell_angle_alpha  61.68328
_cell_angle_beta   89.98918
_cell_angle_gamma  89.99633
_cell_volume       336.67684
_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 0.76922 0.14583 0.21720 1.00000
  Er2 Er 0.76919 0.63699 0.21727 1.00000
  Er3 Er 0.76854 0.67283 0.65438 1.00000
  Er4 Er 0.76926 0.17808 0.64377 1.00000
  Er5 Er 0.26910 0.83800 0.32401 1.00000
  Er6 Er 0.26905 0.34616 0.30768 1.00000
  Er7 Er 0.26931 0.27066 0.88052 1.00000
  Er8 Er 0.26934 0.84885 0.88049 1.00000
  Hg1 Hg 0.76933 0.97747 0.04502 1.00000
  Hg2 Hg 0.77221 0.50161 0.99678 1.00000
  Hg3 Hg 0.26806 0.49173 0.52932 1.00000
  Hg4 Hg 0.26801 0.97891 0.52934 1.00000
  O1 O 0.26938 0.11288 0.77421 1.00000
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