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Er4Si2Hg5

Alexandria ALEX

Alex-ID: agm005682984 · Space group: P2/m (#10)

Basic Information

Formula
Er4Si2Hg5
Alex-ID
agm005682984
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
258.35
ų
Cell a
3.7620
Å
Cell b
7.6220
Å
Cell c
9.0497
Å
α angle
95.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Si2Hg5
Er
4.00 · 36.4%
Si
2.00 · 18.2%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.4261
eV/atom
Corrected total energy
-35.5897
eV
Raw total energy
-35.5897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
5.5358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

ErHg3 Er3Hg5 ErSi

Computed at

2023-06-22 14:02:27.535627

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: agm005682984).

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 agm005682984
data_agm005682984
_cell_length_a     3.76204
_cell_length_b     7.62202
_cell_length_c     9.04972
_cell_angle_alpha  95.37864
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.35270
_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 0.50000 0.76563 0.57359 1.00000
  Er2 Er 0.50000 0.18734 0.85225 1.00000
  Er3 Er 0.50000 0.23437 0.42641 1.00000
  Er4 Er 0.50000 0.81266 0.14775 1.00000
  Si1 Si 0.00000 0.06721 0.62151 1.00000
  Si2 Si 0.00000 0.93279 0.37849 1.00000
  Hg1 Hg 0.00000 0.54500 0.33062 1.00000
  Hg2 Hg 0.00000 0.15246 0.13488 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.84754 0.86512 1.00000
  Hg5 Hg 0.00000 0.45500 0.66938 1.00000
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