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ScCdAg4

Alexandria ALEX

Alex-ID: agm005752064 · Space group: C2/c (#15)

Basic Information

Formula
ScCdAg4
Alex-ID
agm005752064
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
234.73
ų
Cell a
5.4776
Å
Cell b
7.2843
Å
Cell c
7.3447
Å
α angle
60.27
°
β angle
78.95
°
γ angle
67.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCdAg4
Sc
2.00 · 16.7%
Cd
2.00 · 16.7%
Ag
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
-0.0623
eV/atom
Corrected total energy
-38.0684
eV
Raw total energy
-38.0684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
6.5918
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1422_spg15

Decomposition

CdAg3 CdAg ScAg2

Computed at

2023-07-31 06:26:21.003124

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: agm005752064).

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 agm005752064
data_agm005752064
_cell_length_a     5.47758
_cell_length_b     7.28433
_cell_length_c     7.34473
_cell_angle_alpha  60.27166
_cell_angle_beta   78.95450
_cell_angle_gamma  67.27209
_cell_volume       234.72730
_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 0.75000 0.41168 0.17664 1.00000
  Sc2 Sc 0.25000 0.58832 0.82336 1.00000
  Cd1 Cd 0.25000 0.99556 0.00887 1.00000
  Cd2 Cd 0.75000 0.00444 0.99113 1.00000
  Ag1 Ag 0.87890 0.42433 0.74792 1.00000
  Ag2 Ag 0.04595 0.10280 0.60106 1.00000
  Ag3 Ag 0.62110 0.82775 0.74792 1.00000
  Ag4 Ag 0.45405 0.29613 0.60106 1.00000
  Ag5 Ag 0.54595 0.70387 0.39894 1.00000
  Ag6 Ag 0.37890 0.17225 0.25208 1.00000
  Ag7 Ag 0.95405 0.89720 0.39894 1.00000
  Ag8 Ag 0.12110 0.57567 0.25208 1.00000
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