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Sm3Cd7Au4

Alexandria ALEX

Alex-ID: agm005697745 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Cd7Au4
Alex-ID
agm005697745
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.30
ų
Cell a
4.4265
Å
Cell b
8.6324
Å
Cell c
9.3682
Å
α angle
74.01
°
β angle
76.33
°
γ angle
75.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Cd7Au4
Sm
3.00 · 21.4%
Cd
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.4347
eV/atom
Corrected total energy
-39.8310
eV
Raw total energy
-39.8310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

SmCd11 SmCdAu2 SmCdAu

Computed at

2023-06-29 16:15:16.771316

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: agm005697745).

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 agm005697745
data_agm005697745
_cell_length_a     4.42652
_cell_length_b     8.63236
_cell_length_c     9.36824
_cell_angle_alpha  74.01484
_cell_angle_beta   76.33458
_cell_angle_gamma  75.14395
_cell_volume       327.29996
_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 0.30081 0.18575 0.21263 1.00000
  Sm2 Sm 0.69919 0.81425 0.78737 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.33031 0.83063 0.50874 1.00000
  Cd2 Cd 0.48386 0.21159 0.82069 1.00000
  Cd3 Cd 0.83440 0.39425 0.93695 1.00000
  Cd4 Cd 0.66969 0.16937 0.49126 1.00000
  Cd5 Cd 0.16560 0.60575 0.06305 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.51614 0.78841 0.17931 1.00000
  Au1 Au 0.65286 0.44137 0.25290 1.00000
  Au2 Au 0.34714 0.55863 0.74710 1.00000
  Au3 Au 0.88202 0.91452 0.32143 1.00000
  Au4 Au 0.11798 0.08548 0.67857 1.00000
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