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SrH7Pt5

Alexandria ALEX

Alex-ID: agm006581007 · Space group: Cm (#8)

Basic Information

Formula
SrH7Pt5
Alex-ID
agm006581007
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
144.80
ų
Cell a
5.5212
Å
Cell b
5.5212
Å
Cell c
5.3929
Å
α angle
94.08
°
β angle
94.08
°
γ angle
117.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH7Pt5
Sr
1.00 · 7.7%
H
7.00 · 53.8%
Pt
5.00 · 38.5%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
-0.1893
eV/atom
Corrected total energy
-57.2685
eV
Raw total energy
-57.2685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_185_spg1

Decomposition

SrH6Pt H3Pt Pt

Computed at

2024-02-29 12:39:56.711764

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: agm006581007).

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 agm006581007
data_agm006581007
_cell_length_a     5.52121
_cell_length_b     5.52121
_cell_length_c     5.39290
_cell_angle_alpha  94.07824
_cell_angle_beta   94.07824
_cell_angle_gamma  117.23761
_cell_volume       144.79736
_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 0.87240 0.87240 0.90530 1.00000
  H1 H 0.77799 0.20445 0.15113 1.00000
  H2 H 0.97163 0.41736 0.66768 1.00000
  H3 H 0.32117 0.32117 0.15155 1.00000
  H4 H 0.20445 0.77799 0.15113 1.00000
  H5 H 0.89088 0.89088 0.45175 1.00000
  H6 H 0.41736 0.97163 0.66768 1.00000
  H7 H 0.36772 0.36772 0.73966 1.00000
  Pt1 Pt 0.22510 0.52866 0.93589 1.00000
  Pt2 Pt 0.60307 0.60307 0.35357 1.00000
  Pt3 Pt 0.52866 0.22510 0.93589 1.00000
  Pt4 Pt 0.14705 0.67235 0.44533 1.00000
  Pt5 Pt 0.67235 0.14705 0.44533 1.00000
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