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HEAS Data Platform · Materials Science Database

Sc3Cd2Ni

Alexandria ALEX

Alex-ID: agm005709880 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3Cd2Ni
Alex-ID
agm005709880
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
241.46
ų
Cell a
4.7499
Å
Cell b
7.5226
Å
Cell c
7.1219
Å
α angle
90.00
°
β angle
90.01
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cd2Ni
Sc
6.00 · 50.0%
Cd
4.00 · 33.3%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-0.3305
eV/atom
Corrected total energy
-57.2173
eV
Raw total energy
-57.2173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
7.9334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Sc9Cd5Ni4 ScCd

Computed at

2023-08-29 21:57:13.328770

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: agm005709880).

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 agm005709880
data_agm005709880
_cell_length_a     4.74992
_cell_length_b     7.52259
_cell_length_c     7.12188
_cell_angle_alpha  90.00455
_cell_angle_beta   90.01440
_cell_angle_gamma  71.59629
_cell_volume       241.46203
_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 0.82469 0.35103 0.78378 1.00000
  Sc2 Sc 0.50007 0.00000 0.23218 1.00000
  Sc3 Sc 0.17531 0.64897 0.21622 1.00000
  Sc4 Sc 0.82428 0.35103 0.21622 1.00000
  Sc5 Sc 0.17572 0.64897 0.78378 1.00000
  Sc6 Sc 0.49993 1.00000 0.76782 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.33404 0.33191 0.50000 1.00000
  Cd4 Cd 0.66596 0.66809 0.50000 1.00000
  Ni1 Ni 0.34725 0.30550 1.00000 1.00000
  Ni2 Ni 0.65275 0.69450 0.00000 1.00000
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