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ErCd4Hg

Alexandria ALEX

Alex-ID: agm003744656 · Space group: P4/mmm (#123)

Basic Information

Formula
ErCd4Hg
Alex-ID
agm003744656
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
337.08
ų
Cell a
6.0747
Å
Cell b
6.0717
Å
Cell c
9.1390
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCd4Hg
Er
2.00 · 16.7%
Cd
8.00 · 66.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2483
eV/atom
Formation energy
0.0537
eV/atom
Corrected total energy
-16.5915
eV
Raw total energy
-16.5915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.6456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1105_spg123

Decomposition

ErCd6 ErCdHg2 Cd

Computed at

2022-04-21 17:42:14.529242

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: agm003744656).

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 agm003744656
data_agm003744656
_cell_length_a     6.07466
_cell_length_b     6.07169
_cell_length_c     9.13899
_cell_angle_alpha  90.01511
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.07716
_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 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.25000 0.74916 0.24352 1.00000
  Cd2 Cd 0.25000 0.24916 0.24352 1.00000
  Cd3 Cd 0.74980 0.74897 0.24352 1.00000
  Cd4 Cd 0.24980 0.75103 0.75648 1.00000
  Cd5 Cd 0.75020 0.24897 0.24352 1.00000
  Cd6 Cd 0.25020 0.25103 0.75648 1.00000
  Cd7 Cd 0.75000 0.75084 0.75648 1.00000
  Cd8 Cd 0.75000 0.25084 0.75648 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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