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Sc3Cd2Hg7

Alexandria ALEX

Alex-ID: agm005604189 · Space group: P2/m (#10)

Basic Information

Formula
Sc3Cd2Hg7
Alex-ID
agm005604189
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
275.09
ų
Cell a
3.3146
Å
Cell b
5.8375
Å
Cell c
14.7897
Å
α angle
74.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cd2Hg7
Sc
3.00 · 25.0%
Cd
2.00 · 16.7%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.1360
eV/atom
Corrected total energy
-25.0004
eV
Raw total energy
-25.0004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

ScCdHg2 Sc2CdHg3 Hg

Computed at

2023-06-13 15:53:37.568678

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: agm005604189).

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 agm005604189
data_agm005604189
_cell_length_a     3.31459
_cell_length_b     5.83745
_cell_length_c     14.78974
_cell_angle_alpha  74.00797
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.08880
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.11217 0.33946 1.00000
  Sc3 Sc 0.00000 0.88783 0.66054 1.00000
  Cd1 Cd 0.50000 0.61203 0.32398 1.00000
  Cd2 Cd 0.50000 0.38797 0.67602 1.00000
  Hg1 Hg 0.50000 0.24315 0.50199 1.00000
  Hg2 Hg 0.50000 0.75685 0.49801 1.00000
  Hg3 Hg 0.00000 0.54630 0.16314 1.00000
  Hg4 Hg 0.00000 0.00000 0.00000 1.00000
  Hg5 Hg 0.00000 0.45370 0.83686 1.00000
  Hg6 Hg 0.50000 0.93502 0.82701 1.00000
  Hg7 Hg 0.50000 0.06498 0.17299 1.00000
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