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SrAc(H3Pt)2

Alexandria ALEX

Alex-ID: agm007713628 · Space group: C2/c (#15)

Basic Information

Formula
SrAc(H3Pt)2
Alex-ID
agm007713628
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
271.50
ų
Cell a
6.4174
Å
Cell b
6.4174
Å
Cell c
7.3390
Å
α angle
77.15
°
β angle
77.15
°
γ angle
105.15
°

Composition

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

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.6167
eV/atom
Corrected total energy
-87.1581
eV
Raw total energy
-87.1581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0608
eV
DOS at Fermi level
5.1336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_422_spg15

Decomposition

SrH4Pt AcH2Pt

Computed at

2024-05-09 21:35:38.760326

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: agm007713628).

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 agm007713628
data_agm007713628
_cell_length_a     6.41737
_cell_length_b     6.41737
_cell_length_c     7.33903
_cell_angle_alpha  77.14880
_cell_angle_beta   77.14880
_cell_angle_gamma  105.14993
_cell_volume       271.49572
_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 0.84186 0.15814 0.75000 1.00000
  Sr2 Sr 0.15814 0.84186 0.25000 1.00000
  Ac1 Ac 0.41285 0.58715 0.75000 1.00000
  Ac2 Ac 0.58715 0.41285 0.25000 1.00000
  H1 H 0.40848 0.93742 0.87721 1.00000
  H2 H 0.06258 0.59152 0.62279 1.00000
  H3 H 0.59152 0.06258 0.12279 1.00000
  H4 H 0.93742 0.40848 0.37721 1.00000
  H5 H 0.16608 0.21003 0.02343 1.00000
  H6 H 0.78997 0.83392 0.47657 1.00000
  H7 H 0.83392 0.78997 0.97657 1.00000
  H8 H 0.21003 0.16608 0.52343 1.00000
  H9 H 0.55420 0.29689 0.61416 1.00000
  H10 H 0.70311 0.44580 0.88584 1.00000
  H11 H 0.44580 0.70311 0.38584 1.00000
  H12 H 0.29689 0.55420 0.11416 1.00000
  Pt1 Pt 0.06033 0.31965 0.19300 1.00000
  Pt2 Pt 0.68035 0.93967 0.30700 1.00000
  Pt3 Pt 0.93967 0.68035 0.80700 1.00000
  Pt4 Pt 0.31965 0.06033 0.69300 1.00000
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