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Er4In3Hg

Alexandria ALEX

Alex-ID: agm030670048 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er4In3Hg
Alex-ID
agm030670048
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.35
ų
Cell a
9.1283
Å
Cell b
9.1283
Å
Cell c
9.1283
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4In3Hg
Er
4.00 · 50.0%
In
3.00 · 37.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.4220
eV/atom
Corrected total energy
-30.2974
eV
Raw total energy
-30.2974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Er2InHg ErIn

Computed at

2025-07-01 01:40:42

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: agm030670048).

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 agm030670048
data_agm030670048
_cell_length_a     9.12831
_cell_length_b     9.12831
_cell_length_c     9.12831
_cell_angle_alpha  33.58732
_cell_angle_beta   33.58732
_cell_angle_gamma  33.58732
_cell_volume       207.35306
_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 0.62621 0.62621 0.62621 1.00000
  Er2 Er 0.12361 0.12361 0.12361 1.00000
  Er3 Er 0.87639 0.87639 0.87639 1.00000
  Er4 Er 0.37379 0.37379 0.37379 1.00000
  In1 In 0.24977 0.24977 0.24977 1.00000
  In2 In 0.75023 0.75023 0.75023 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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