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SmH7(PtAu)2

Alexandria ALEX

Alex-ID: agm006452525 · Space group: Imm2 (#44)

Basic Information

Formula
SmH7(PtAu)2
Alex-ID
agm006452525
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
129.58
ų
Cell a
7.3258
Å
Cell b
7.3258
Å
Cell c
7.3258
Å
α angle
151.36
°
β angle
136.26
°
γ angle
53.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH7(PtAu)2
Sm
1.00 · 8.3%
H
7.00 · 58.3%
Pt
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
-0.2106
eV/atom
Corrected total energy
-48.6591
eV
Raw total energy
-48.6591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0936
eV
DOS at Fermi level
2.2488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_90_spg12

Decomposition

Sm14Au51 Sm(H3Pt)4 H6Au Au

Computed at

2024-02-29 12:24:47.409198

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: agm006452525).

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 agm006452525
data_agm006452525
_cell_length_a     7.32576
_cell_length_b     7.32576
_cell_length_c     7.32576
_cell_angle_alpha  151.36227
_cell_angle_beta   136.26381
_cell_angle_gamma  53.11591
_cell_volume       129.58012
_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 0.43509 0.50000 0.93509 1.00000
  H1 H 0.74354 0.09262 0.65091 1.00000
  H2 H 0.69463 0.75738 0.93726 1.00000
  H3 H 0.86478 0.39324 0.47155 1.00000
  H4 H 0.55829 0.90738 0.65091 1.00000
  H5 H 0.17988 0.24262 0.93726 1.00000
  H6 H 0.07831 0.60676 0.47155 1.00000
  H7 H 0.14864 0.00000 0.14864 1.00000
  Pt1 Pt 0.07896 0.11129 0.96767 1.00000
  Pt2 Pt 0.85637 0.88871 0.96767 1.00000
  Au1 Au 0.63156 0.20065 0.43091 1.00000
  Au2 Au 0.23026 0.79935 0.43091 1.00000
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