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Er3Hg5Rh

Alexandria ALEX

Alex-ID: agm034577201 · Space group: P-62m (#189)

Basic Information

Formula
Er3Hg5Rh
Alex-ID
agm034577201
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
214.12
ų
Cell a
8.1508
Å
Cell b
8.1508
Å
Cell c
3.7215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Hg5Rh
Er
3.00 · 33.3%
Hg
5.00 · 55.6%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.4543
eV/atom
Corrected total energy
-26.9335
eV
Raw total energy
-26.9335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1374_spg38

Decomposition

ErHg3 Er3Hg5 Er4Hg5Rh2

Computed at

2025-01-16 01:47:19

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: agm034577201).

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 agm034577201
data_agm034577201
_cell_length_a     8.15084
_cell_length_b     8.15084
_cell_length_c     3.72155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       214.12085
_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 0.74046 0.74046 0.00000 1.00000
  Er2 Er 0.00000 0.25954 0.00000 1.00000
  Er3 Er 0.25954 0.00000 0.00000 1.00000
  Hg1 Hg 0.62939 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.62939 0.50000 1.00000
  Hg3 Hg 0.37061 0.37061 0.50000 1.00000
  Hg4 Hg 0.66667 0.33333 0.00000 1.00000
  Hg5 Hg 0.33333 0.66667 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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