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Sc5Cd4Ir

Alexandria ALEX

Alex-ID: agm006114431 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc5Cd4Ir
Alex-ID
agm006114431
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
210.31
ų
Cell a
3.3893
Å
Cell b
3.3893
Å
Cell c
18.3074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Cd4Ir
Sc
5.00 · 50.0%
Cd
4.00 · 40.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.4344
eV/atom
Corrected total energy
-48.5567
eV
Raw total energy
-48.5567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.8351
Total magnetisation
0.3103
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Sc6Cd5Ir Sc2CdIr

Computed at

2023-10-18 01:23:28

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: agm006114431).

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 agm006114431
data_agm006114431
_cell_length_a     3.38932
_cell_length_b     3.38932
_cell_length_c     18.30738
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.30579
_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 0.08171 1.00000
  Sc2 Sc 0.50000 0.50000 0.29225 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.70775 1.00000
  Sc5 Sc 0.50000 0.50000 0.91829 1.00000
  Cd1 Cd 0.00000 0.00000 0.18908 1.00000
  Cd2 Cd 0.00000 0.00000 0.39664 1.00000
  Cd3 Cd 0.00000 0.00000 0.60336 1.00000
  Cd4 Cd 0.00000 0.00000 0.81092 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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