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Sm4CdRu

Alexandria ALEX

Alex-ID: agm005802015 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Sm4CdRu
Alex-ID
agm005802015
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
666.47
ų
Cell a
9.8047
Å
Cell b
9.8047
Å
Cell c
9.8047
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4CdRu
Sm
16.00 · 66.7%
Cd
4.00 · 16.7%
Ru
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2867
eV/atom
Corrected total energy
-123.2543
eV
Raw total energy
-123.2543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Sm4CdRu

Computed at

2023-07-31 04:44:58.599291

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: agm005802015).

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 agm005802015
data_agm005802015
_cell_length_a     9.80467
_cell_length_b     9.80466
_cell_length_c     9.80466
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       666.47427
_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 0.40396 0.40396 0.40396 1.00000
  Sm2 Sm 0.78813 0.40396 0.40396 1.00000
  Sm3 Sm 0.40396 0.78813 0.40396 1.00000
  Sm4 Sm 0.40396 0.40396 0.78813 1.00000
  Sm5 Sm 0.55955 0.55955 0.94045 1.00000
  Sm6 Sm 0.94045 0.94045 0.55955 1.00000
  Sm7 Sm 0.55955 0.94045 0.55955 1.00000
  Sm8 Sm 0.94045 0.55955 0.94045 1.00000
  Sm9 Sm 0.94045 0.55955 0.55955 1.00000
  Sm10 Sm 0.55955 0.94045 0.94045 1.00000
  Sm11 Sm 0.18850 0.18850 0.81150 1.00000
  Sm12 Sm 0.81150 0.81150 0.18850 1.00000
  Sm13 Sm 0.18850 0.81150 0.18850 1.00000
  Sm14 Sm 0.81150 0.18850 0.81150 1.00000
  Sm15 Sm 0.81150 0.18850 0.18850 1.00000
  Sm16 Sm 0.18850 0.81150 0.81150 1.00000
  Cd1 Cd 0.17026 0.17026 0.17026 1.00000
  Cd2 Cd 0.48923 0.17026 0.17026 1.00000
  Cd3 Cd 0.17026 0.48923 0.17026 1.00000
  Cd4 Cd 0.17026 0.17026 0.48923 1.00000
  Ru1 Ru 0.61205 0.61204 0.61204 1.00000
  Ru2 Ru 0.16387 0.61204 0.61204 1.00000
  Ru3 Ru 0.61205 0.16387 0.61204 1.00000
  Ru4 Ru 0.61205 0.61204 0.16387 1.00000
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