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Sm3CdH

Alexandria ALEX

Alex-ID: agm073035147 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sm3CdH
Alex-ID
agm073035147
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
240.90
ų
Cell a
7.0107
Å
Cell b
7.0107
Å
Cell c
5.6596
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3CdH
Sm
6.00 · 60.0%
Cd
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.2160
eV/atom
Corrected total energy
-38.8280
eV
Raw total energy
-38.8280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3762
Total magnetisation
1.9753
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

Sm2Cd Sm2CdH2 Sm

Computed at

2024-10-29 00:34:35

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: agm073035147).

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 agm073035147
data_agm073035147
_cell_length_a     7.01067
_cell_length_b     7.01067
_cell_length_c     5.65955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       240.89697
_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 0.17175 0.34349 0.75000 1.00000
  Sm2 Sm 0.82825 0.65651 0.25000 1.00000
  Sm3 Sm 0.82825 0.17175 0.25000 1.00000
  Sm4 Sm 0.17175 0.82825 0.75000 1.00000
  Sm5 Sm 0.65651 0.82825 0.75000 1.00000
  Sm6 Sm 0.34349 0.17175 0.25000 1.00000
  Cd1 Cd 0.33333 0.66667 0.25000 1.00000
  Cd2 Cd 0.66667 0.33333 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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