Navigation

HEAS Data Platform · Materials Science Database

SmCdGe

Alexandria ALEX

Alex-ID: agm005672936 · Space group: C2/m (#12)

Basic Information

Formula
SmCdGe
Alex-ID
agm005672936
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.64
ų
Cell a
4.3828
Å
Cell b
5.8724
Å
Cell c
6.3878
Å
α angle
72.88
°
β angle
69.94
°
γ angle
68.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCdGe
Sm
2.00 · 33.3%
Cd
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.5575
eV/atom
Corrected total energy
-23.8739
eV
Raw total energy
-23.8739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0679
eV
DOS at Fermi level
2.5175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10337_spg71

Decomposition

Sm2CdGe2 Cd

Computed at

2023-06-17 11:08:40.020174

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: agm005672936).

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 agm005672936
data_agm005672936
_cell_length_a     4.38279
_cell_length_b     5.87242
_cell_length_c     6.38784
_cell_angle_alpha  72.88079
_cell_angle_beta   69.93674
_cell_angle_gamma  68.08890
_cell_volume       140.64091
_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 0.43539 0.30654 0.82267 1.00000
  Sm2 Sm 0.56461 0.69346 0.17733 1.00000
  Cd1 Cd 0.83730 0.74731 0.57809 1.00000
  Cd2 Cd 0.16270 0.25269 0.42191 1.00000
  Ge1 Ge 0.84605 0.13076 0.17713 1.00000
  Ge2 Ge 0.15395 0.86924 0.82287 1.00000
Get direct link