Navigation

HEAS Data Platform · Materials Science Database

Er6Hg3O

Alexandria ALEX

Alex-ID: agm003579451 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Er6Hg3O
Alex-ID
agm003579451
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
500.29
ų
Cell a
6.3931
Å
Cell b
7.8738
Å
Cell c
9.9482
Å
α angle
90.00
°
β angle
87.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Hg3O
Er
12.00 · 60.0%
Hg
6.00 · 30.0%
O
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-0.8180
eV/atom
Corrected total energy
-83.1959
eV
Raw total energy
-81.7914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
21.3522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Er2Hg ErHg Er2O3

Computed at

2022-03-31 23:43:32.834575

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: agm003579451).

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 agm003579451
data_agm003579451
_cell_length_a     6.39313
_cell_length_b     7.87377
_cell_length_c     9.94823
_cell_angle_alpha  90.00000
_cell_angle_beta   87.47210
_cell_angle_gamma  90.00000
_cell_volume       500.28697
_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 0.67166 0.14506 0.94677 1.00000
  Er2 Er 0.62214 0.22108 0.56616 1.00000
  Er3 Er 0.65911 0.44627 0.27550 1.00000
  Er4 Er 0.34089 0.55373 0.72450 1.00000
  Er5 Er 0.37786 0.77892 0.43384 1.00000
  Er6 Er 0.32834 0.85494 0.05323 1.00000
  Er7 Er 0.17166 0.35494 0.44677 1.00000
  Er8 Er 0.12214 0.27892 0.06616 1.00000
  Er9 Er 0.15911 0.05373 0.77550 1.00000
  Er10 Er 0.84089 0.94627 0.22450 1.00000
  Er11 Er 0.87786 0.72108 0.93384 1.00000
  Er12 Er 0.82834 0.64506 0.55323 1.00000
  Hg1 Hg 0.58169 0.88540 0.73261 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.41831 0.11460 0.26739 1.00000
  Hg4 Hg 0.08169 0.61460 0.23261 1.00000
  Hg5 Hg 0.00000 0.00000 0.50000 1.00000
  Hg6 Hg 0.91831 0.38540 0.76739 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
Get direct link