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Er2CdHg3

Alexandria ALEX

Alex-ID: agm005609174 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Er2CdHg3
Alex-ID
agm005609174
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
287.95
ų
Cell a
5.1006
Å
Cell b
6.2847
Å
Cell c
8.9828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2CdHg3
Er
4.00 · 33.3%
Cd
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.3583
eV/atom
Corrected total energy
-26.5641
eV
Raw total energy
-26.5641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
5.1230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Er2CdHg3

Computed at

2023-08-07 09:49:53.319523

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: agm005609174).

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 agm005609174
data_agm005609174
_cell_length_a     5.10059
_cell_length_b     6.28469
_cell_length_c     8.98279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.94924
_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 0.71402 0.83766 1.00000
  Er2 Er 0.50000 0.21402 0.16234 1.00000
  Er3 Er 0.00000 0.28808 0.67175 1.00000
  Er4 Er 0.00000 0.78808 0.32825 1.00000
  Cd1 Cd 0.50000 0.50941 0.49303 1.00000
  Cd2 Cd 0.50000 0.00941 0.50697 1.00000
  Hg1 Hg 0.00000 0.49131 0.00609 1.00000
  Hg2 Hg 0.00000 0.99131 0.99391 1.00000
  Hg3 Hg 0.50000 0.71335 0.17094 1.00000
  Hg4 Hg 0.50000 0.21335 0.82906 1.00000
  Hg5 Hg 0.00000 0.28383 0.33927 1.00000
  Hg6 Hg 0.00000 0.78383 0.66073 1.00000
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