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SrFeH6Pt

Alexandria ALEX

Alex-ID: agm007017619 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
SrFeH6Pt
Alex-ID
agm007017619
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
164.90
ų
Cell a
6.1559
Å
Cell b
6.1559
Å
Cell c
6.1559
Å
α angle
124.59
°
β angle
114.03
°
γ angle
91.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFeH6Pt
Sr
2.00 · 11.1%
Fe
2.00 · 11.1%
H
12.00 · 66.7%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1929
eV/atom
Formation energy
-0.2784
eV/atom
Corrected total energy
-76.3691
eV
Raw total energy
-76.3690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
4.0559
Total magnetisation
3.2175
μB

Additional Information

Prototype ID

ABCD6_106_spg46

Decomposition

SrH6Pt Fe

Computed at

2024-01-28 00:13:02.067849

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: agm007017619).

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 agm007017619
data_agm007017619
_cell_length_a     6.15586
_cell_length_b     6.15586
_cell_length_c     6.15586
_cell_angle_alpha  124.58869
_cell_angle_beta   114.03083
_cell_angle_gamma  91.43774
_cell_volume       164.89577
_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 0.13908 0.88908 0.25000 1.00000
  Sr2 Sr 0.86092 0.11092 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  H1 H 0.17083 0.42083 0.75000 1.00000
  H2 H 0.59146 0.84146 0.75000 1.00000
  H3 H 0.57491 0.85764 0.17920 1.00000
  H4 H 0.17844 0.39572 0.32080 1.00000
  H5 H 0.57491 0.39572 0.71728 1.00000
  H6 H 0.17844 0.85764 0.78272 1.00000
  H7 H 0.82917 0.57917 0.25000 1.00000
  H8 H 0.40854 0.15854 0.25000 1.00000
  H9 H 0.42509 0.14236 0.82080 1.00000
  H10 H 0.82156 0.60428 0.67920 1.00000
  H11 H 0.42509 0.60428 0.28272 1.00000
  H12 H 0.82156 0.14236 0.21728 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
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