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Sc5Cd2HgIr2

Alexandria ALEX

Alex-ID: agm005136752 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc5Cd2HgIr2
Alex-ID
agm005136752
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
435.01
ų
Cell a
3.4936
Å
Cell b
11.1586
Å
Cell c
11.1586
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Cd2HgIr2
Sc
10.00 · 50.0%
Cd
4.00 · 20.0%
Hg
2.00 · 10.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.5120
eV/atom
Corrected total energy
-113.4157
eV
Raw total energy
-113.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Sc2CdIr ScHg

Computed at

2022-07-15 04:20:20.821759

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: agm005136752).

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 agm005136752
data_agm005136752
_cell_length_a     3.49360
_cell_length_b     11.15862
_cell_length_c     11.15862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.00521
_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 0.20421 0.08018 1.00000
  Sc2 Sc 0.50000 0.79579 0.91982 1.00000
  Sc3 Sc 0.50000 0.08018 0.79579 1.00000
  Sc4 Sc 0.50000 0.70421 0.41982 1.00000
  Sc5 Sc 0.50000 0.91982 0.20421 1.00000
  Sc6 Sc 0.50000 0.29579 0.58018 1.00000
  Sc7 Sc 0.50000 0.58018 0.70421 1.00000
  Sc8 Sc 0.50000 0.41982 0.29579 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.66974 0.16974 1.00000
  Cd2 Cd 0.00000 0.33026 0.83026 1.00000
  Cd3 Cd 0.00000 0.16974 0.33026 1.00000
  Cd4 Cd 0.00000 0.83026 0.66974 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.12968 0.62968 1.00000
  Ir2 Ir 0.00000 0.87032 0.37032 1.00000
  Ir3 Ir 0.00000 0.62968 0.87032 1.00000
  Ir4 Ir 0.00000 0.37032 0.12968 1.00000
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