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SmCu5H11

Alexandria ALEX

Alex-ID: agm006558545 · Space group: C2/m (#12)

Basic Information

Formula
SmCu5H11
Alex-ID
agm006558545
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.29
ų
Cell a
5.6488
Å
Cell b
5.6488
Å
Cell c
5.0643
Å
α angle
77.91
°
β angle
77.91
°
γ angle
73.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCu5H11
Sm
1.00 · 5.9%
Cu
5.00 · 29.4%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.1957
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-60.7810
eV
Raw total energy
-60.7810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_41_spg8

Decomposition

CuH4 SmH3 Cu

Computed at

2024-08-07 16:42:48.441415

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: agm006558545).

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 agm006558545
data_agm006558545
_cell_length_a     5.64884
_cell_length_b     5.64884
_cell_length_c     5.06428
_cell_angle_alpha  77.91096
_cell_angle_beta   77.91096
_cell_angle_gamma  73.12606
_cell_volume       149.29084
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.95971 0.34399 0.88349 1.00000
  Cu2 Cu 0.04029 0.65601 0.11651 1.00000
  Cu3 Cu 0.65601 0.04029 0.11651 1.00000
  Cu4 Cu 0.34399 0.95971 0.88349 1.00000
  Cu5 Cu 0.50000 0.50000 0.50000 1.00000
  H1 H 0.77852 0.77852 0.34038 1.00000
  H2 H 0.22148 0.22148 0.65962 1.00000
  H3 H 0.26038 0.63668 0.30876 1.00000
  H4 H 0.73962 0.36332 0.69124 1.00000
  H5 H 0.36332 0.73962 0.69124 1.00000
  H6 H 0.63668 0.26038 0.30876 1.00000
  H7 H 0.00000 0.00000 0.00000 1.00000
  H8 H 0.94201 0.64471 0.82890 1.00000
  H9 H 0.05799 0.35529 0.17110 1.00000
  H10 H 0.35529 0.05799 0.17110 1.00000
  H11 H 0.64471 0.94201 0.82890 1.00000
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