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Er6Cd2Hg

Alexandria ALEX

Alex-ID: agm003483245 · Space group: Immm (#71)

Basic Information

Formula
Er6Cd2Hg
Alex-ID
agm003483245
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
278.17
ų
Cell a
5.0758
Å
Cell b
7.1817
Å
Cell c
8.8094
Å
α angle
114.06
°
β angle
106.80
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Cd2Hg
Er
6.00 · 66.7%
Cd
2.00 · 22.2%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2873
eV/atom
Formation energy
0.0284
eV/atom
Corrected total energy
-29.3293
eV
Raw total energy
-29.3293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
8.0075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Er2Cd Er2Hg

Computed at

2022-02-23 17:25:07.998039

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: agm003483245).

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 agm003483245
data_agm003483245
_cell_length_a     5.07583
_cell_length_b     7.18170
_cell_length_c     8.80942
_cell_angle_alpha  114.06140
_cell_angle_beta   106.79780
_cell_angle_gamma  89.97376
_cell_volume       278.17353
_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 0.16600 0.41411 0.33162 1.00000
  Er2 Er 0.83414 0.08245 0.66830 1.00000
  Er3 Er 0.83400 0.58589 0.66838 1.00000
  Er4 Er 0.49993 0.24747 0.99999 1.00000
  Er5 Er 0.16586 0.91755 0.33170 1.00000
  Er6 Er 0.50007 0.75253 0.00001 1.00000
  Cd1 Cd 0.66632 0.66622 0.33246 1.00000
  Cd2 Cd 0.33368 0.33378 0.66754 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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