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Sc3Cd5Ni

Alexandria ALEX

Alex-ID: agm072314280 · Space group: P1 (#1)

Basic Information

Formula
Sc3Cd5Ni
Alex-ID
agm072314280
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
191.42
ų
Cell a
5.2727
Å
Cell b
5.4242
Å
Cell c
7.6230
Å
α angle
106.03
°
β angle
111.86
°
γ angle
93.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cd5Ni
Sc
3.00 · 33.3%
Cd
5.00 · 55.6%
Ni
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1410
eV/atom
Formation energy
-0.1591
eV/atom
Corrected total energy
-30.8286
eV
Raw total energy
-30.8286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1194_spg1

Decomposition

Sc4Cd5Ni2 Sc5(Cd2Ni)2 ScCd3

Computed at

2024-09-24 20:47:06.792449

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: agm072314280).

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 agm072314280
data_agm072314280
_cell_length_a     5.27268
_cell_length_b     5.42415
_cell_length_c     7.62303
_cell_angle_alpha  106.02921
_cell_angle_beta   111.85856
_cell_angle_gamma  93.13349
_cell_volume       191.42191
_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 0.03879 0.60252 0.51500 1.00000
  Sc2 Sc 0.33184 0.78923 0.00498 1.00000
  Sc3 Sc 0.61440 0.00299 0.52530 1.00000
  Cd1 Cd 0.79330 0.42534 0.07242 1.00000
  Cd2 Cd 0.97551 0.99283 0.26882 1.00000
  Cd3 Cd 0.24015 0.19957 0.73480 1.00000
  Cd4 Cd 0.64785 0.57732 0.71913 1.00000
  Cd5 Cd 0.40204 0.38405 0.26092 1.00000
  Ni1 Ni 0.95603 0.02615 0.89868 1.00000
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