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SmCdH5

Alexandria ALEX

Alex-ID: agm007354704 · Space group: C2/c (#15)

Basic Information

Formula
SmCdH5
Alex-ID
agm007354704
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
155.74
ų
Cell a
8.5747
Å
Cell b
8.5747
Å
Cell c
4.7112
Å
α angle
88.52
°
β angle
88.52
°
γ angle
153.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCdH5
Sm
2.00 · 14.3%
Cd
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2048
eV/atom
Formation energy
-0.2024
eV/atom
Corrected total energy
-46.5248
eV
Raw total energy
-46.5248
eV

Electronic Structure

Indirect band gap
1.1251
eV
Direct band gap
1.8835
eV
DOS at Fermi level
-0.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1740_spg2

Decomposition

CdH4 SmH3 Cd

Computed at

2024-02-08 02:48:37

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: agm007354704).

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 agm007354704
data_agm007354704
_cell_length_a     8.57471
_cell_length_b     8.57471
_cell_length_c     4.71120
_cell_angle_alpha  88.51572
_cell_angle_beta   88.51572
_cell_angle_gamma  153.10074
_cell_volume       155.74170
_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 0.32030 0.67970 0.25000 1.00000
  Sm2 Sm 0.67970 0.32030 0.75000 1.00000
  Cd1 Cd 0.08799 0.91201 0.25000 1.00000
  Cd2 Cd 0.91201 0.08799 0.75000 1.00000
  H1 H 0.71144 0.83689 0.09353 1.00000
  H2 H 0.19159 0.77631 0.98449 1.00000
  H3 H 0.35298 0.64702 0.75000 1.00000
  H4 H 0.22369 0.80841 0.51551 1.00000
  H5 H 0.83689 0.71144 0.59353 1.00000
  H6 H 0.16311 0.28856 0.40647 1.00000
  H7 H 0.77631 0.19159 0.48449 1.00000
  H8 H 0.64702 0.35298 0.25000 1.00000
  H9 H 0.80841 0.22369 0.01551 1.00000
  H10 H 0.28856 0.16311 0.90647 1.00000
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