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SrReClO4

Alexandria ALEX

Alex-ID: agm019810101 · Space group: C2/m (#12)

Basic Information

Formula
SrReClO4
Alex-ID
agm019810101
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.42
ų
Cell a
6.6159
Å
Cell b
6.6159
Å
Cell c
10.1400
Å
α angle
68.63
°
β angle
111.37
°
γ angle
108.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrReClO4
Sr
2.00 · 14.3%
Re
2.00 · 14.3%
Cl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-2.5930
eV/atom
Corrected total energy
-106.7512
eV
Raw total energy
-101.1328
eV

Electronic Structure

Indirect band gap
2.8316
eV
Direct band gap
2.9342
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1475
μB

Additional Information

Prototype ID

ABCD4_69_spg12

Decomposition

Sr(ReO4)2 SrCl2

Computed at

2024-12-25 11:51:00

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: agm019810101).

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 agm019810101
data_agm019810101
_cell_length_a     6.61593
_cell_length_b     6.61593
_cell_length_c     10.14002
_cell_angle_alpha  68.62913
_cell_angle_beta   111.37087
_cell_angle_gamma  108.29046
_cell_volume       376.41669
_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 0.18785 0.81215 0.19717 1.00000
  Sr2 Sr 0.81215 0.18785 0.80283 1.00000
  Re1 Re 0.62908 0.37092 0.32570 1.00000
  Re2 Re 0.37092 0.62908 0.67430 1.00000
  Cl1 Cl 0.10573 0.89427 0.88996 1.00000
  Cl2 Cl 0.89427 0.10573 0.11004 1.00000
  O1 O 0.27483 0.72517 0.48156 1.00000
  O2 O 0.72517 0.27483 0.51844 1.00000
  O3 O 0.51407 0.85489 0.74614 1.00000
  O4 O 0.54962 0.45038 0.72210 1.00000
  O5 O 0.85489 0.51407 0.25386 1.00000
  O6 O 0.14511 0.48593 0.74614 1.00000
  O7 O 0.45038 0.54962 0.27790 1.00000
  O8 O 0.48593 0.14511 0.25386 1.00000
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