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Sm(CuH2)2

Alexandria ALEX

Alex-ID: agm007290741 · Space group: I4_1/a (#88)

Basic Information

Formula
Sm(CuH2)2
Alex-ID
agm007290741
Elements
3
Sites
14
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
134.25
ų
Cell a
5.7853
Å
Cell b
5.7853
Å
Cell c
5.6527
Å
α angle
60.91
°
β angle
119.09
°
γ angle
87.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(CuH2)2
Sm
2.00 · 14.3%
Cu
4.00 · 28.6%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1976
eV/atom
Formation energy
-0.1936
eV/atom
Corrected total energy
-54.7145
eV
Raw total energy
-54.7145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
4.0423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_50_spg141

Decomposition

CuH4 SmH3 Cu

Computed at

2025-05-26 22:08:36

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: agm007290741).

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 agm007290741
data_agm007290741
_cell_length_a     5.78533
_cell_length_b     5.78533
_cell_length_c     5.65269
_cell_angle_alpha  60.91115
_cell_angle_beta   119.08885
_cell_angle_gamma  87.36921
_cell_volume       134.24667
_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 0.12504 0.12504 0.75000 1.00000
  Sm2 Sm 0.87496 0.87496 0.25000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
  H1 H 0.29283 0.86952 0.62203 1.00000
  H2 H 0.70717 0.13048 0.37797 1.00000
  H3 H 0.82994 0.50698 0.20087 1.00000
  H4 H 0.86952 0.29283 0.87797 1.00000
  H5 H 0.50698 0.82994 0.29913 1.00000
  H6 H 0.17006 0.49302 0.79913 1.00000
  H7 H 0.13048 0.70717 0.12203 1.00000
  H8 H 0.49302 0.17006 0.70087 1.00000
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