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SrReH4ClO6

Alexandria ALEX

Alex-ID: agm006333549 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SrReH4ClO6
Alex-ID
agm006333549
Elements
5
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
386.27
ų
Cell a
8.3862
Å
Cell b
8.3862
Å
Cell c
7.0528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrReH4ClO6
Sr
2.00 · 7.7%
Re
2.00 · 7.7%
H
8.00 · 30.8%
Cl
2.00 · 7.7%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-2.0470
eV/atom
Corrected total energy
-169.4224
eV
Raw total energy
-160.9949
eV

Electronic Structure

Indirect band gap
3.2284
eV
Direct band gap
3.2842
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1799
μB

Additional Information

Prototype ID

ABCD4E6_2_spg63

Decomposition

Sr(ReO4)2 SrCl2 H2O

Computed at

2024-12-19 02:12:16

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: agm006333549).

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 agm006333549
data_agm006333549
_cell_length_a     8.38619
_cell_length_b     8.38619
_cell_length_c     7.05281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.85369
_cell_volume       386.26926
_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 0.59208 0.40792 0.25000 1.00000
  Sr2 Sr 0.40792 0.59208 0.75000 1.00000
  Re1 Re 0.75448 0.24552 0.75000 1.00000
  Re2 Re 0.24552 0.75448 0.25000 1.00000
  H1 H 0.76094 0.84045 0.07022 1.00000
  H2 H 0.23906 0.15955 0.57022 1.00000
  H3 H 0.84045 0.76094 0.92978 1.00000
  H4 H 0.15955 0.23906 0.42978 1.00000
  H5 H 0.23906 0.15955 0.92978 1.00000
  H6 H 0.76094 0.84045 0.42978 1.00000
  H7 H 0.15955 0.23906 0.07022 1.00000
  H8 H 0.84045 0.76094 0.57022 1.00000
  Cl1 Cl 0.10295 0.89705 0.75000 1.00000
  Cl2 Cl 0.89705 0.10295 0.25000 1.00000
  O1 O 0.68619 0.31381 0.54967 1.00000
  O2 O 0.31381 0.68619 0.04967 1.00000
  O3 O 0.31381 0.68619 0.45033 1.00000
  O4 O 0.68619 0.31381 0.95033 1.00000
  O5 O 0.01806 0.37423 0.75000 1.00000
  O6 O 0.98194 0.62577 0.25000 1.00000
  O7 O 0.37423 0.01806 0.25000 1.00000
  O8 O 0.62577 0.98194 0.75000 1.00000
  O9 O 0.71455 0.71455 0.50000 1.00000
  O10 O 0.28545 0.28545 0.00000 1.00000
  O11 O 0.28545 0.28545 0.50000 1.00000
  O12 O 0.71455 0.71455 0.00000 1.00000
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