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Sc2Cd2Ir

Alexandria ALEX

Alex-ID: agm003013045 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc2Cd2Ir
Alex-ID
agm003013045
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
205.45
ų
Cell a
7.1982
Å
Cell b
7.1982
Å
Cell c
3.9651
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cd2Ir
Sc
4.00 · 40.0%
Ir
2.00 · 20.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4943
eV/atom
Formation energy
-0.0657
eV/atom
Corrected total energy
-47.3993
eV
Raw total energy
-47.3993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
13.8026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Sc3CdIr2 ScCd3

Computed at

2017-07-10 20:31:14

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: agm003013045).

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 agm003013045
data_agm003013045
_cell_length_a     7.19819
_cell_length_b     7.19819
_cell_length_c     3.96513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.44886
_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 0.17698 0.67698 0.50000 1.00000
  Sc2 Sc 0.67698 0.82302 0.50000 1.00000
  Sc3 Sc 0.82302 0.32302 0.50000 1.00000
  Sc4 Sc 0.32302 0.17698 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.36701 0.86701 0.00000 1.00000
  Cd2 Cd 0.86701 0.63299 0.00000 1.00000
  Cd3 Cd 0.63299 0.13299 0.00000 1.00000
  Cd4 Cd 0.13299 0.36701 0.00000 1.00000
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