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Sc5Cd2Ni2Rh

Alexandria ALEX

Alex-ID: agm005136282 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc5Cd2Ni2Rh
Alex-ID
agm005136282
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
385.83
ų
Cell a
3.2875
Å
Cell b
10.8334
Å
Cell c
10.8334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Cd2Ni2Rh
Sc
10.00 · 50.0%
Cd
4.00 · 20.0%
Ni
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.4710
eV/atom
Corrected total energy
-114.2672
eV
Raw total energy
-114.2672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Sc6NiRh5 Sc9Cd5Ni4 ScNi

Computed at

2022-07-15 04:29:43.108419

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: agm005136282).

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 agm005136282
data_agm005136282
_cell_length_a     3.28751
_cell_length_b     10.83341
_cell_length_c     10.83341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.83129
_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 0.19698 0.07143 1.00000
  Sc2 Sc 0.50000 0.80302 0.92857 1.00000
  Sc3 Sc 0.50000 0.07143 0.80302 1.00000
  Sc4 Sc 0.50000 0.69698 0.42857 1.00000
  Sc5 Sc 0.50000 0.92857 0.19698 1.00000
  Sc6 Sc 0.50000 0.30302 0.57143 1.00000
  Sc7 Sc 0.50000 0.57143 0.69698 1.00000
  Sc8 Sc 0.50000 0.42857 0.30302 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 0.67338 0.17338 1.00000
  Cd2 Cd 0.00000 0.32662 0.82662 1.00000
  Cd3 Cd 0.00000 0.17338 0.32662 1.00000
  Cd4 Cd 0.00000 0.82662 0.67338 1.00000
  Ni1 Ni 0.00000 0.13179 0.63179 1.00000
  Ni2 Ni 0.00000 0.86821 0.36821 1.00000
  Ni3 Ni 0.00000 0.63179 0.86821 1.00000
  Ni4 Ni 0.00000 0.36821 0.13179 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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