Navigation

HEAS Data Platform · Materials Science Database

Sm4ZnCd2

Alexandria ALEX

Alex-ID: agm005991574 · Space group: R-3m (#166)

Basic Information

Formula
Sm4ZnCd2
Alex-ID
agm005991574
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.26
ų
Cell a
5.2805
Å
Cell b
5.2805
Å
Cell c
9.0301
Å
α angle
73.00
°
β angle
73.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4ZnCd2
Sm
4.00 · 57.1%
Zn
1.00 · 14.3%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
-0.1379
eV/atom
Corrected total energy
-22.9847
eV
Raw total energy
-22.9847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
9.9818
Total magnetisation
0.3868
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Sm2Cd Sm2ZnCd

Computed at

2023-10-16 13:28:56

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: agm005991574).

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 agm005991574
data_agm005991574
_cell_length_a     5.28054
_cell_length_b     5.28054
_cell_length_c     9.03012
_cell_angle_alpha  72.99922
_cell_angle_beta   72.99921
_cell_angle_gamma  60.00000
_cell_volume       205.25817
_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 0.87423 0.87423 0.37730 1.00000
  Sm2 Sm 0.12577 0.12577 0.62270 1.00000
  Sm3 Sm 0.62272 0.62272 0.13183 1.00000
  Sm4 Sm 0.37728 0.37728 0.86817 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.74812 0.74812 0.75565 1.00000
  Cd2 Cd 0.25188 0.25188 0.24435 1.00000
Get direct link