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ErCd3Hg2

Alexandria ALEX

Alex-ID: agm071708045 · Space group: P6/mmm (#191)

Basic Information

Formula
ErCd3Hg2
Alex-ID
agm071708045
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
145.22
ų
Cell a
5.7448
Å
Cell b
5.7448
Å
Cell c
5.0812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCd3Hg2
Er
1.00 · 16.7%
Cd
3.00 · 50.0%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1767
eV/atom
Formation energy
-0.0313
eV/atom
Corrected total energy
-8.2430
eV
Raw total energy
-8.2430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_130_spg191

Decomposition

ErCdHg2 Cd

Computed at

2024-09-13 13:39:35.288884

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: agm071708045).

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 agm071708045
data_agm071708045
_cell_length_a     5.74476
_cell_length_b     5.74476
_cell_length_c     5.08120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       145.22455
_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
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.66667 0.33333 0.00000 1.00000
  Hg2 Hg 0.33333 0.66667 0.00000 1.00000
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