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SmCu4H8Pt

Alexandria ALEX

Alex-ID: agm006852298 · Space group: R3m (#160)

Basic Information

Formula
SmCu4H8Pt
Alex-ID
agm006852298
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
130.50
ų
Cell a
6.0952
Å
Cell b
6.0952
Å
Cell c
6.0952
Å
α angle
52.13
°
β angle
52.13
°
γ angle
52.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCu4H8Pt
Sm
1.00 · 7.1%
Cu
4.00 · 28.6%
H
8.00 · 57.1%
Pt
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.0875
eV/atom
Corrected total energy
-54.5936
eV
Raw total energy
-54.5936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_81_spg160

Decomposition

CuH4 SmH5Pt Cu

Computed at

2024-01-28 12:55:02.473080

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: agm006852298).

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 agm006852298
data_agm006852298
_cell_length_a     6.09524
_cell_length_b     6.09524
_cell_length_c     6.09524
_cell_angle_alpha  52.12923
_cell_angle_beta   52.12923
_cell_angle_gamma  52.12923
_cell_volume       130.50495
_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 0.33689 0.33689 0.33689 1.00000
  Cu1 Cu 0.66384 0.66384 0.66384 1.00000
  Cu2 Cu 0.97451 0.97451 0.44357 1.00000
  Cu3 Cu 0.97451 0.44357 0.97451 1.00000
  Cu4 Cu 0.44357 0.97451 0.97451 1.00000
  H1 H 0.32076 0.32076 0.72861 1.00000
  H2 H 0.32076 0.72861 0.32076 1.00000
  H3 H 0.72861 0.32076 0.32076 1.00000
  H4 H 0.19166 0.19166 0.19166 1.00000
  H5 H 0.75646 0.75646 0.29887 1.00000
  H6 H 0.75646 0.29887 0.75646 1.00000
  H7 H 0.29887 0.75646 0.75646 1.00000
  H8 H 0.77223 0.77223 0.77223 1.00000
  Pt1 Pt 0.96088 0.96088 0.96088 1.00000
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