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Sm2Cd13

Alexandria ALEX

Alex-ID: agm003286262 · Space group: R-3m (#166)

Basic Information

Formula
Sm2Cd13
Alex-ID
agm003286262
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
381.32
ų
Cell a
7.9000
Å
Cell b
7.9000
Å
Cell c
8.4011
Å
α angle
61.95
°
β angle
61.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Cd13
Sm
2.00 · 13.3%
Cd
13.00 · 86.7%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-0.0287
eV/atom
Corrected total energy
-21.8835
eV
Raw total energy
-21.8835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_6_spg166

Decomposition

SmCd6 SmCd11

Computed at

2022-01-14 08:33:25

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: agm003286262).

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 agm003286262
data_agm003286262
_cell_length_a     7.90001
_cell_length_b     7.90001
_cell_length_c     8.40114
_cell_angle_alpha  61.95433
_cell_angle_beta   61.95432
_cell_angle_gamma  60.00000
_cell_volume       381.32456
_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 0.34339 0.34339 0.96983 1.00000
  Sm2 Sm 0.65661 0.65661 0.03017 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.34742 0.95737 0.34778 1.00000
  Cd3 Cd 0.34742 0.34742 0.34778 1.00000
  Cd4 Cd 0.95737 0.34742 0.34778 1.00000
  Cd5 Cd 0.04263 0.65258 0.65222 1.00000
  Cd6 Cd 0.65258 0.04263 0.65222 1.00000
  Cd7 Cd 0.65258 0.65258 0.65222 1.00000
  Cd8 Cd 0.18788 0.82283 0.80141 1.00000
  Cd9 Cd 0.18788 0.18788 0.80141 1.00000
  Cd10 Cd 0.82283 0.18788 0.80141 1.00000
  Cd11 Cd 0.17717 0.81212 0.19859 1.00000
  Cd12 Cd 0.81212 0.17717 0.19859 1.00000
  Cd13 Cd 0.81212 0.81212 0.19859 1.00000
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