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Er4Cd2Hg

Alexandria ALEX

Alex-ID: agm005991908 · Space group: R-3m (#166)

Basic Information

Formula
Er4Cd2Hg
Alex-ID
agm005991908
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.31
ų
Cell a
5.1772
Å
Cell b
5.1772
Å
Cell c
8.8885
Å
α angle
73.07
°
β angle
73.07
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Cd2Hg
Cd
2.00 · 28.6%
Hg
1.00 · 14.3%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1593
eV/atom
Formation energy
-0.1673
eV/atom
Corrected total energy
-21.6308
eV
Raw total energy
-21.6308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.0766
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C4_752_spg166

Decomposition

Er2Hg ErCd

Computed at

2023-09-05 19:55:23

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: agm005991908).

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 agm005991908
data_agm005991908
_cell_length_a     5.17720
_cell_length_b     5.17720
_cell_length_c     8.88847
_cell_angle_alpha  73.06833
_cell_angle_beta   73.06834
_cell_angle_gamma  60.00000
_cell_volume       194.30655
_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
  Cd1 Cd 0.74968 0.74968 0.75096 1.00000
  Cd2 Cd 0.25032 0.25032 0.24904 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.87218 0.87218 0.38347 1.00000
  Er2 Er 0.12782 0.12782 0.61653 1.00000
  Er3 Er 0.62005 0.62005 0.13986 1.00000
  Er4 Er 0.37995 0.37995 0.86014 1.00000
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