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Sc2Cd3Hg2

Alexandria ALEX

Alex-ID: agm003306901 · Space group: Cmmm (#65)

Basic Information

Formula
Sc2Cd3Hg2
Alex-ID
agm003306901
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
156.11
ų
Cell a
3.2525
Å
Cell b
4.6093
Å
Cell c
10.6650
Å
α angle
102.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cd3Hg2
Sc
2.00 · 28.6%
Cd
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.1604
eV/atom
Corrected total energy
-17.2788
eV
Raw total energy
-17.2788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.8854
Total magnetisation
0.5509
μB

Additional Information

Prototype ID

A2B2C3_200_spg65

Decomposition

ScCdHg Cd

Computed at

2022-02-03 22:01:45.784051

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: agm003306901).

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 agm003306901
data_agm003306901
_cell_length_a     3.25253
_cell_length_b     4.60934
_cell_length_c     10.66497
_cell_angle_alpha  102.47991
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.11158
_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 0.00000 0.84447 0.68895 1.00000
  Sc2 Sc 0.00000 0.15553 0.31105 1.00000
  Cd1 Cd 0.50000 0.57105 0.14211 1.00000
  Cd2 Cd 0.50000 0.42895 0.85789 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.70950 0.41899 1.00000
  Hg2 Hg 0.50000 0.29050 0.58101 1.00000
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