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Sc4CdHg2Ir

Alexandria ALEX

Alex-ID: agm037141017 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc4CdHg2Ir
Alex-ID
agm037141017
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
164.27
ų
Cell a
8.4181
Å
Cell b
8.4181
Å
Cell c
8.4181
Å
α angle
33.77
°
β angle
33.77
°
γ angle
33.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4CdHg2Ir
Sc
4.00 · 50.0%
Cd
1.00 · 12.5%
Hg
2.00 · 25.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.5282
eV/atom
Corrected total energy
-40.0583
eV
Raw total energy
-40.0583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Sc2CdIr ScHg

Computed at

2025-01-25 03:03:40

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: agm037141017).

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 agm037141017
data_agm037141017
_cell_length_a     8.41805
_cell_length_b     8.41805
_cell_length_c     8.41805
_cell_angle_alpha  33.77403
_cell_angle_beta   33.77403
_cell_angle_gamma  33.77403
_cell_volume       164.26899
_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 0.61338 0.61338 0.61338 1.00000
  Sc2 Sc 0.13290 0.13290 0.13290 1.00000
  Sc3 Sc 0.86710 0.86710 0.86710 1.00000
  Sc4 Sc 0.38662 0.38662 0.38662 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.26009 0.26009 0.26009 1.00000
  Hg2 Hg 0.73991 0.73991 0.73991 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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