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Er3Cd7Hg2

Alexandria ALEX

Alex-ID: agm025296480 · Space group: R-3m (#166)

Basic Information

Formula
Er3Cd7Hg2
Alex-ID
agm025296480
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
287.28
ų
Cell a
10.2011
Å
Cell b
10.2011
Å
Cell c
10.2011
Å
α angle
33.45
°
β angle
33.45
°
γ angle
33.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Cd7Hg2
Er
3.00 · 25.0%
Cd
7.00 · 58.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1310
eV/atom
Formation energy
-0.1454
eV/atom
Corrected total energy
-22.6207
eV
Raw total energy
-22.6207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4812
Total magnetisation
0.0046
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

ErCdHg Er11Cd45 ErCdHg2

Computed at

2025-05-15 18:56:16

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: agm025296480).

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 agm025296480
data_agm025296480
_cell_length_a     10.20114
_cell_length_b     10.20114
_cell_length_c     10.20114
_cell_angle_alpha  33.45264
_cell_angle_beta   33.45264
_cell_angle_gamma  33.45264
_cell_volume       287.28118
_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
  Er2 Er 0.14276 0.14276 0.14276 1.00000
  Er3 Er 0.85724 0.85724 0.85724 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.07858 0.59006 0.59006 1.00000
  Cd3 Cd 0.59006 0.59006 0.07858 1.00000
  Cd4 Cd 0.59006 0.07858 0.59006 1.00000
  Cd5 Cd 0.92142 0.40994 0.40994 1.00000
  Cd6 Cd 0.40994 0.92142 0.40994 1.00000
  Cd7 Cd 0.40994 0.40994 0.92142 1.00000
  Hg1 Hg 0.33525 0.33525 0.33525 1.00000
  Hg2 Hg 0.66475 0.66475 0.66475 1.00000
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