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Sc2Cd5Hg

Alexandria ALEX

Alex-ID: agm005874485 · Space group: R-3m (#166)

Basic Information

Formula
Sc2Cd5Hg
Alex-ID
agm005874485
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.84
ų
Cell a
4.9512
Å
Cell b
4.9512
Å
Cell c
8.8510
Å
α angle
73.76
°
β angle
73.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cd5Hg
Sc
2.00 · 25.0%
Cd
5.00 · 62.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.1409
eV/atom
Corrected total energy
-18.7688
eV
Raw total energy
-18.7688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
4.9087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_61_spg166

Decomposition

ScCd7 ScCd3 ScCdHg

Computed at

2023-09-04 02:41:28

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: agm005874485).

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 agm005874485
data_agm005874485
_cell_length_a     4.95120
_cell_length_b     4.95120
_cell_length_c     8.85101
_cell_angle_alpha  73.75797
_cell_angle_beta   73.75797
_cell_angle_gamma  60.00001
_cell_volume       177.83757
_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 0.12259 0.12259 0.63222 1.00000
  Sc2 Sc 0.87741 0.87741 0.36778 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.38000 0.38000 0.86001 1.00000
  Cd3 Cd 0.62000 0.62000 0.13999 1.00000
  Cd4 Cd 0.24584 0.24584 0.26249 1.00000
  Cd5 Cd 0.75416 0.75416 0.73751 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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