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Sc(CdAg)4

Alexandria ALEX

Alex-ID: agm003596512 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc(CdAg)4
Alex-ID
agm003596512
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.58
ų
Cell a
4.3289
Å
Cell b
6.7777
Å
Cell c
6.7777
Å
α angle
84.15
°
β angle
71.38
°
γ angle
71.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(CdAg)4
Sc
1.00 · 11.1%
Cd
4.00 · 44.4%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.0845
eV/atom
Corrected total energy
-22.1908
eV
Raw total energy
-22.1908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Cd8Ag5 ScCdAg2 CdAg

Computed at

2022-04-05 23:34:30.396687

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: agm003596512).

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 agm003596512
data_agm003596512
_cell_length_a     4.32890
_cell_length_b     6.77775
_cell_length_c     6.77775
_cell_angle_alpha  84.14668
_cell_angle_beta   71.37661
_cell_angle_gamma  71.37661
_cell_volume       178.58006
_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 0.66968 0.66057 0.00007 1.00000
  Cd2 Cd 0.33032 0.33943 0.99993 1.00000
  Cd3 Cd 0.66975 0.99993 0.66057 1.00000
  Cd4 Cd 0.33025 0.00007 0.33943 1.00000
  Ag1 Ag 0.66491 0.33499 0.33520 1.00000
  Ag2 Ag 0.33509 0.66501 0.66480 1.00000
  Ag3 Ag 0.00011 0.66480 0.33499 1.00000
  Ag4 Ag 0.99989 0.33520 0.66501 1.00000
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