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Sm4H12Pt

Alexandria ALEX

Alex-ID: agm099533596 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm4H12Pt
Alex-ID
agm099533596
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
178.29
ų
Cell a
6.9843
Å
Cell b
3.6549
Å
Cell c
6.9843
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4H12Pt
Sm
4.00 · 23.5%
H
12.00 · 70.6%
Pt
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1864
eV/atom
Formation energy
-0.4877
eV/atom
Corrected total energy
-72.1491
eV
Raw total energy
-72.1491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

SmH3Pt SmH3

Computed at

2025-04-15 14:37:03

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: agm099533596).

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 agm099533596
data_agm099533596
_cell_length_a     6.98429
_cell_length_b     3.65493
_cell_length_c     6.98426
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99980
_cell_angle_gamma  90.00000
_cell_volume       178.28793
_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 0.98520 0.00000 0.01464 1.00000
  Sm2 Sm 0.51464 0.00000 0.01481 1.00000
  Sm3 Sm 0.98535 0.00000 0.48521 1.00000
  Sm4 Sm 0.51480 0.00000 0.48535 1.00000
  H1 H 0.24987 0.50000 0.99662 1.00000
  H2 H 0.74989 0.50000 0.99553 1.00000
  H3 H 0.25014 0.50000 0.50338 1.00000
  H4 H 0.75011 0.50000 0.50453 1.00000
  H5 H 0.00338 0.50000 0.74986 1.00000
  H6 H 0.49662 0.50000 0.75013 1.00000
  H7 H 0.00446 0.50000 0.24989 1.00000
  H8 H 0.49551 0.50000 0.25012 1.00000
  H9 H 0.24999 0.00000 0.75001 1.00000
  H10 H 0.75004 0.00000 0.74998 1.00000
  H11 H 0.25001 0.00000 0.24991 1.00000
  H12 H 0.75000 0.00000 0.25000 1.00000
  Pt1 Pt 0.24998 0.50000 0.75002 1.00000
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