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SmHPt

Alexandria ALEX

Alex-ID: agm005676029 · Space group: Cmcm (#63)

Basic Information

Formula
SmHPt
Alex-ID
agm005676029
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
197.59
ų
Cell a
4.7613
Å
Cell b
3.8213
Å
Cell c
10.8602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHPt
Sm
4.00 · 33.3%
H
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.8630
eV/atom
Corrected total energy
-66.5617
eV
Raw total energy
-66.5617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
5.7410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_827_spg63

Decomposition

Sm3Pt5 SmH3 SmPt

Computed at

2023-06-17 16:10:45.056001

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: agm005676029).

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 agm005676029
data_agm005676029
_cell_length_a     4.76128
_cell_length_b     3.82131
_cell_length_c     10.86024
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.59477
_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 0.75000 0.50007 0.13660 1.00000
  Sm2 Sm 0.75000 0.99993 0.63660 1.00000
  Sm3 Sm 0.25000 0.49993 0.86340 1.00000
  Sm4 Sm 0.25000 0.00007 0.36340 1.00000
  H1 H 0.75000 0.00024 0.39991 1.00000
  H2 H 0.75000 0.49976 0.89991 1.00000
  H3 H 0.25000 0.50024 0.10009 1.00000
  H4 H 0.25000 0.99976 0.60009 1.00000
  Pt1 Pt 0.75000 0.50015 0.41100 1.00000
  Pt2 Pt 0.75000 0.99985 0.91100 1.00000
  Pt3 Pt 0.25000 0.00015 0.08900 1.00000
  Pt4 Pt 0.25000 0.49985 0.58900 1.00000
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