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SrSm(H3Pt)2

Alexandria ALEX

Alex-ID: agm004945950 · Space group: C2/c (#15)

Basic Information

Formula
SrSm(H3Pt)2
Alex-ID
agm004945950
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
244.87
ų
Cell a
6.3319
Å
Cell b
6.3319
Å
Cell c
6.7758
Å
α angle
103.52
°
β angle
103.52
°
γ angle
103.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSm(H3Pt)2
Sr
2.00 · 10.0%
Sm
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.6364
eV/atom
Corrected total energy
-88.7837
eV
Raw total energy
-88.7837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_882_spg15

Decomposition

SrH4Pt Sm15Pt32 SmH3 SrH6Pt

Computed at

2022-07-23 14:36:57.215562

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: agm004945950).

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 agm004945950
data_agm004945950
_cell_length_a     6.33194
_cell_length_b     6.33194
_cell_length_c     6.77578
_cell_angle_alpha  103.52300
_cell_angle_beta   103.52300
_cell_angle_gamma  103.30818
_cell_volume       244.87225
_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
  Sr1 Sr 0.15381 0.84619 0.25000 1.00000
  Sr2 Sr 0.84619 0.15381 0.75000 1.00000
  Sm1 Sm 0.58912 0.41088 0.25000 1.00000
  Sm2 Sm 0.41088 0.58912 0.75000 1.00000
  H1 H 0.91846 0.42942 0.12797 1.00000
  H2 H 0.57058 0.08154 0.37203 1.00000
  H3 H 0.08154 0.57058 0.87203 1.00000
  H4 H 0.42942 0.91846 0.62797 1.00000
  H5 H 0.21810 0.15880 0.00423 1.00000
  H6 H 0.84120 0.78190 0.49577 1.00000
  H7 H 0.78190 0.84120 0.99577 1.00000
  H8 H 0.15880 0.21810 0.50423 1.00000
  H9 H 0.30919 0.53546 0.38075 1.00000
  H10 H 0.46454 0.69081 0.11925 1.00000
  H11 H 0.69081 0.46454 0.61925 1.00000
  H12 H 0.53546 0.30919 0.88075 1.00000
  Pt1 Pt 0.33007 0.05091 0.81863 1.00000
  Pt2 Pt 0.94909 0.66993 0.68137 1.00000
  Pt3 Pt 0.66993 0.94909 0.18137 1.00000
  Pt4 Pt 0.05091 0.33007 0.31863 1.00000
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