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SmSc2CdAu4

Alexandria ALEX

Alex-ID: agm004795071 · Space group: R-3m (#166)

Basic Information

Formula
SmSc2CdAu4
Alex-ID
agm004795071
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.33
ų
Cell a
4.7900
Å
Cell b
4.7900
Å
Cell c
8.9595
Å
α angle
74.50
°
β angle
74.50
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSc2CdAu4
Sm
1.00 · 12.5%
Sc
2.00 · 25.0%
Cd
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.6706
eV/atom
Corrected total energy
-36.7844
eV
Raw total energy
-36.7844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

ScAu2 SmCdAu ScAu

Computed at

2023-01-29 00:14:29.064776

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: agm004795071).

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 agm004795071
data_agm004795071
_cell_length_a     4.78995
_cell_length_b     4.78995
_cell_length_c     8.95946
_cell_angle_alpha  74.49559
_cell_angle_beta   74.49559
_cell_angle_gamma  60.00000
_cell_volume       169.32990
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.76033 0.76033 0.71902 1.00000
  Sc2 Sc 0.23967 0.23967 0.28098 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.38694 0.38694 0.83917 1.00000
  Au2 Au 0.87894 0.87894 0.36318 1.00000
  Au3 Au 0.12106 0.12106 0.63682 1.00000
  Au4 Au 0.61306 0.61306 0.16083 1.00000
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