Navigation

HEAS Data Platform · Materials Science Database

SmCd8

Alexandria ALEX

Alex-ID: agm007882671 · Space group: I4/mmm (#139)

Basic Information

Formula
SmCd8
Alex-ID
agm007882671
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
210.25
ų
Cell a
7.1105
Å
Cell b
7.1105
Å
Cell c
7.1105
Å
α angle
96.16
°
β angle
96.16
°
γ angle
141.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCd8
Sm
1.00 · 11.1%
Cd
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.1302
eV/atom
Corrected total energy
-13.2838
eV
Raw total energy
-13.2838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_129_spg139

Decomposition

SmCd6 SmCd11

Computed at

2024-05-09 12:08:53.531351

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: agm007882671).

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 agm007882671
data_agm007882671
_cell_length_a     7.11047
_cell_length_b     7.11047
_cell_length_c     7.11047
_cell_angle_alpha  96.16005
_cell_angle_beta   96.16005
_cell_angle_gamma  141.75653
_cell_volume       210.25168
_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
  Cd1 Cd 0.67203 0.67203 0.34406 1.00000
  Cd2 Cd 0.32797 0.32797 0.65594 1.00000
  Cd3 Cd 0.00000 0.33925 0.33925 1.00000
  Cd4 Cd 0.32797 0.67203 0.00000 1.00000
  Cd5 Cd 0.66075 0.00000 0.66075 1.00000
  Cd6 Cd 0.67203 0.32797 0.00000 1.00000
  Cd7 Cd 0.00000 0.66075 0.66075 1.00000
  Cd8 Cd 0.33925 0.00000 0.33925 1.00000
Get direct link