Navigation

HEAS Data Platform · Materials Science Database

Sc5(Cd2Ni)2

Alexandria ALEX

Alex-ID: agm005672010 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sc5(Cd2Ni)2
Alex-ID
agm005672010
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
436.57
ų
Cell a
3.2966
Å
Cell b
7.5904
Å
Cell c
17.4472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5(Cd2Ni)2
Sc
10.00 · 45.5%
Cd
8.00 · 36.4%
Ni
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3852
eV/atom
Corrected total energy
-102.3127
eV
Raw total energy
-102.3127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1_spg55

Decomposition

Sc5(Cd2Ni)2

Computed at

2023-06-22 14:38:25.060788

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: agm005672010).

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 agm005672010
data_agm005672010
_cell_length_a     3.29660
_cell_length_b     7.59035
_cell_length_c     17.44716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.56943
_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 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.23648 0.22088 1.00000
  Sc4 Sc 0.00000 0.76352 0.77912 1.00000
  Sc5 Sc 0.00000 0.73648 0.27912 1.00000
  Sc6 Sc 0.00000 0.26352 0.72088 1.00000
  Sc7 Sc 0.00000 0.37510 0.41109 1.00000
  Sc8 Sc 0.00000 0.62490 0.58891 1.00000
  Sc9 Sc 0.00000 0.87510 0.08891 1.00000
  Sc10 Sc 0.00000 0.12490 0.91109 1.00000
  Cd1 Cd 0.50000 0.29810 0.56747 1.00000
  Cd2 Cd 0.50000 0.70190 0.43253 1.00000
  Cd3 Cd 0.50000 0.79810 0.93253 1.00000
  Cd4 Cd 0.50000 0.20190 0.06747 1.00000
  Cd5 Cd 0.50000 0.43953 0.84984 1.00000
  Cd6 Cd 0.50000 0.56047 0.15016 1.00000
  Cd7 Cd 0.50000 0.93953 0.65016 1.00000
  Cd8 Cd 0.50000 0.06047 0.34984 1.00000
  Ni1 Ni 0.50000 0.45456 0.30392 1.00000
  Ni2 Ni 0.50000 0.54544 0.69608 1.00000
  Ni3 Ni 0.50000 0.95456 0.19608 1.00000
  Ni4 Ni 0.50000 0.04544 0.80392 1.00000
Get direct link