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Er(Cd3Hg)2

Alexandria ALEX

Alex-ID: agm005673437 · Space group: C2/m (#12)

Basic Information

Formula
Er(Cd3Hg)2
Alex-ID
agm005673437
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.37
ų
Cell a
4.3474
Å
Cell b
7.2882
Å
Cell c
7.3900
Å
α angle
109.03
°
β angle
107.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Cd3Hg)2
Er
1.00 · 11.1%
Cd
6.00 · 66.7%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.0926
eV/atom
Corrected total energy
-11.6596
eV
Raw total energy
-11.6596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

ErCdHg2 Cd

Computed at

2023-07-06 16:27:41.859547

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: agm005673437).

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 agm005673437
data_agm005673437
_cell_length_a     4.34745
_cell_length_b     7.28819
_cell_length_c     7.38997
_cell_angle_alpha  109.02554
_cell_angle_beta   107.10632
_cell_angle_gamma  89.99997
_cell_volume       210.37301
_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 0.50000 0.00000 1.00000
  Cd1 Cd 0.39281 0.84600 0.78562 1.00000
  Cd2 Cd 0.60719 0.15400 0.21438 1.00000
  Cd3 Cd 0.72773 0.83537 0.45547 1.00000
  Cd4 Cd 0.17271 0.49500 0.34542 1.00000
  Cd5 Cd 0.27227 0.16463 0.54453 1.00000
  Cd6 Cd 0.82729 0.50500 0.65458 1.00000
  Hg1 Hg 0.94026 0.17769 0.88052 1.00000
  Hg2 Hg 0.05974 0.82231 0.11948 1.00000
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