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ScCd6Ag5

Alexandria ALEX

Alex-ID: agm003676074 · Space group: Cmmm (#65)

Basic Information

Formula
ScCd6Ag5
Alex-ID
agm003676074
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
239.30
ų
Cell a
9.2835
Å
Cell b
4.3556
Å
Cell c
7.0551
Å
α angle
72.02
°
β angle
81.63
°
γ angle
61.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCd6Ag5
Sc
1.00 · 8.3%
Cd
6.00 · 50.0%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.0808
eV/atom
Corrected total energy
-27.0986
eV
Raw total energy
-27.0986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
4.6153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Cd8Ag5 ScCdAg2 ScCd2Ag

Computed at

2022-04-10 03:09:44.546258

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: agm003676074).

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 agm003676074
data_agm003676074
_cell_length_a     9.28347
_cell_length_b     4.35557
_cell_length_c     7.05512
_cell_angle_alpha  72.02023
_cell_angle_beta   81.63235
_cell_angle_gamma  61.87222
_cell_volume       239.29543
_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 0.00000 0.00000 1.00000
  Cd1 Cd 0.74904 0.08256 0.33405 1.00000
  Cd2 Cd 0.25096 0.58339 0.33405 1.00000
  Cd3 Cd 0.26267 0.23749 1.00000 1.00000
  Cd4 Cd 0.73733 0.76251 0.00000 1.00000
  Cd5 Cd 0.74904 0.41661 0.66595 1.00000
  Cd6 Cd 0.25096 0.91744 0.66595 1.00000
  Ag1 Ag 0.50000 0.17186 0.65629 1.00000
  Ag2 Ag 1.00000 0.33517 0.32965 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.66483 0.67035 1.00000
  Ag5 Ag 0.50000 0.82814 0.34371 1.00000
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