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Sc3Cd3Hg2

Alexandria ALEX

Alex-ID: agm010055684 · Space group: R3m (#160)

Basic Information

Formula
Sc3Cd3Hg2
Alex-ID
agm010055684
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
173.95
ų
Cell a
8.7015
Å
Cell b
8.7015
Å
Cell c
8.7015
Å
α angle
33.00
°
β angle
33.00
°
γ angle
33.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cd3Hg2
Sc
3.00 · 37.5%
Cd
3.00 · 37.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.2823
eV/atom
Corrected total energy
-24.7453
eV
Raw total energy
-24.7453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_265_spg8

Decomposition

Sc3CdHg2 ScCd3 ScCdHg

Computed at

2024-05-15 13:19:28.164177

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: agm010055684).

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 agm010055684
data_agm010055684
_cell_length_a     8.70155
_cell_length_b     8.70155
_cell_length_c     8.70155
_cell_angle_alpha  33.00295
_cell_angle_beta   33.00295
_cell_angle_gamma  33.00295
_cell_volume       173.95043
_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
  Sc1 Sc 0.12604 0.12604 0.12604 1.00000
  Sc2 Sc 0.87893 0.87893 0.87893 1.00000
  Sc3 Sc 0.37086 0.37086 0.37086 1.00000
  Cd1 Cd 0.24842 0.24842 0.24842 1.00000
  Cd2 Cd 0.75324 0.75324 0.75324 1.00000
  Cd3 Cd 0.62409 0.62409 0.62409 1.00000
  Hg1 Hg 0.00437 0.00437 0.00437 1.00000
  Hg2 Hg 0.49405 0.49405 0.49405 1.00000
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