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Er2In3Hg4

Alexandria ALEX

Alex-ID: agm003336366 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Er2In3Hg4
Alex-ID
agm003336366
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
451.71
ų
Cell a
6.2793
Å
Cell b
8.6623
Å
Cell c
8.8781
Å
α angle
90.00
°
β angle
110.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2In3Hg4
Er
4.00 · 22.2%
In
6.00 · 33.3%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
-0.1227
eV/atom
Corrected total energy
-39.9645
eV
Raw total energy
-39.9645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
10.0276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Er2In5Hg ErHg3 Hg

Computed at

2022-01-29 16:05:13.163038

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: agm003336366).

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 agm003336366
data_agm003336366
_cell_length_a     6.27935
_cell_length_b     8.66229
_cell_length_c     8.87810
_cell_angle_alpha  90.00000
_cell_angle_beta   110.71026
_cell_angle_gamma  90.00000
_cell_volume       451.70585
_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 0.11033 0.57668 0.22067 1.00000
  Er2 Er 0.88967 0.42332 0.77933 1.00000
  Er3 Er 0.38967 0.07668 0.77933 1.00000
  Er4 Er 0.61033 0.92332 0.22067 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.53250 0.75000 0.56499 1.00000
  In4 In 0.96750 0.25000 0.43501 1.00000
  In5 In 0.46750 0.25000 0.43501 1.00000
  In6 In 0.03250 0.75000 0.56499 1.00000
  Hg1 Hg 0.70678 0.75000 0.91356 1.00000
  Hg2 Hg 0.79322 0.25000 0.08644 1.00000
  Hg3 Hg 0.29322 0.25000 0.08644 1.00000
  Hg4 Hg 0.20678 0.75000 0.91356 1.00000
  Hg5 Hg 0.17315 0.94537 0.34631 1.00000
  Hg6 Hg 0.82685 0.05463 0.65369 1.00000
  Hg7 Hg 0.32685 0.44537 0.65369 1.00000
  Hg8 Hg 0.67315 0.55463 0.34631 1.00000
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