Navigation

HEAS Data Platform · Materials Science Database

Er4In2Hg

Alexandria ALEX

Alex-ID: agm006019113 · Space group: R-3m (#166)

Basic Information

Formula
Er4In2Hg
Alex-ID
agm006019113
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.44
ų
Cell a
5.2033
Å
Cell b
5.2033
Å
Cell c
8.9807
Å
α angle
73.16
°
β angle
73.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4In2Hg
In
2.00 · 28.6%
Hg
1.00 · 14.3%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-0.2863
eV/atom
Corrected total energy
-26.1556
eV
Raw total energy
-26.1556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8579
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Er3In2 ErHg

Computed at

2023-09-29 07:12:00

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: agm006019113).

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 agm006019113
data_agm006019113
_cell_length_a     5.20333
_cell_length_b     5.20333
_cell_length_c     8.98074
_cell_angle_alpha  73.16037
_cell_angle_beta   73.16037
_cell_angle_gamma  60.00000
_cell_volume       198.44381
_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
  In1 In 0.75112 0.75112 0.74664 1.00000
  In2 In 0.24888 0.24888 0.25336 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.87312 0.87312 0.38065 1.00000
  Er2 Er 0.12688 0.12688 0.61935 1.00000
  Er3 Er 0.62160 0.62160 0.13521 1.00000
  Er4 Er 0.37840 0.37840 0.86479 1.00000
Get direct link