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Sr2SmCd3

Alexandria ALEX

Alex-ID: agm038539733 · Space group: Cmmm (#65)

Basic Information

Formula
Sr2SmCd3
Alex-ID
agm038539733
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
187.21
ų
Cell a
8.8809
Å
Cell b
8.8809
Å
Cell c
3.9734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2SmCd3
Sr
2.00 · 33.3%
Sm
1.00 · 16.7%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.3042
eV/atom
Corrected total energy
-12.6986
eV
Raw total energy
-12.6986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4640_spg44

Decomposition

SmCd SrCd

Computed at

2025-04-15 09:43:32

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: agm038539733).

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 agm038539733
data_agm038539733
_cell_length_a     8.88086
_cell_length_b     8.88086
_cell_length_c     3.97343
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.31837
_cell_volume       187.20509
_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
  Sr1 Sr 0.16892 0.83108 0.00000 1.00000
  Sr2 Sr 0.83108 0.16892 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.65516 0.34484 0.50000 1.00000
  Cd3 Cd 0.34484 0.65516 0.50000 1.00000
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