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ErInHg5

Alexandria ALEX

Alex-ID: agm005751663 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ErInHg5
Alex-ID
agm005751663
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
181.26
ų
Cell a
5.0593
Å
Cell b
5.0593
Å
Cell c
7.0816
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErInHg5
Er
1.00 · 14.3%
In
1.00 · 14.3%
Hg
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.1287
eV/atom
Corrected total energy
-10.0378
eV
Raw total energy
-10.0378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

Er2In5Hg ErHg3 Hg

Computed at

2023-07-14 06:14:42.623210

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: agm005751663).

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 agm005751663
data_agm005751663
_cell_length_a     5.05926
_cell_length_b     5.05925
_cell_length_c     7.08157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.26022
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.00000 0.73114 1.00000
  Hg2 Hg 0.00000 0.50000 0.73114 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.50000 0.26886 1.00000
  Hg5 Hg 0.50000 0.00000 0.26886 1.00000
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