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Sc2Cd3Pd2

Alexandria ALEX

Alex-ID: agm009798063 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sc2Cd3Pd2
Alex-ID
agm009798063
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
142.39
ų
Cell a
10.6293
Å
Cell b
10.6293
Å
Cell c
3.3613
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cd3Pd2
Sc
2.00 · 28.6%
Cd
3.00 · 42.9%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.5049
eV/atom
Corrected total energy
-29.3537
eV
Raw total energy
-29.3537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
3.3571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_6_spg65

Decomposition

ScCdPd Cd9Pd2 Sc3Cd3Pd2

Computed at

2024-03-07 18:04:42.868241

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: agm009798063).

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 agm009798063
data_agm009798063
_cell_length_a     10.62933
_cell_length_b     10.62933
_cell_length_c     3.36128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.97931
_cell_volume       142.39037
_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 0.67001 0.32999 0.00000 1.00000
  Sc2 Sc 0.32999 0.67001 0.00000 1.00000
  Cd1 Cd 0.92518 0.07482 0.50000 1.00000
  Cd2 Cd 0.07482 0.92518 0.50000 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.79349 0.20651 0.50000 1.00000
  Pd2 Pd 0.20651 0.79349 0.50000 1.00000
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