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SrReO2

Alexandria ALEX

Alex-ID: agm005264717 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrReO2
Alex-ID
agm005264717
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
237.81
ų
Cell a
7.5401
Å
Cell b
7.5401
Å
Cell c
7.5401
Å
α angle
131.15
°
β angle
131.15
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrReO2
Sr
4.00 · 25.0%
Re
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.8350
eV/atom
Formation energy
-1.5613
eV/atom
Corrected total energy
-121.1975
eV
Raw total energy
-115.5791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
11.4568
Total magnetisation
1.9270
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

Sr11(ReO6)4 Re SrO

Computed at

2023-05-07 09:11:25.433504

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: agm005264717).

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 agm005264717
data_agm005264717
_cell_length_a     7.54008
_cell_length_b     7.54008
_cell_length_c     7.54008
_cell_angle_alpha  131.15281
_cell_angle_beta   131.15281
_cell_angle_gamma  71.57041
_cell_volume       237.81070
_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 0.37500 0.12500 0.75000 1.00000
  Sr2 Sr 0.37500 0.62500 0.25000 1.00000
  Sr3 Sr 0.87500 0.62500 0.25000 1.00000
  Sr4 Sr 0.37500 0.62500 0.75000 1.00000
  Re1 Re 0.87500 0.62500 0.75000 1.00000
  Re2 Re 0.87500 0.12500 0.25000 1.00000
  Re3 Re 0.37500 0.12500 0.25000 1.00000
  Re4 Re 0.87500 0.12500 0.75000 1.00000
  O1 O 0.72640 0.42429 0.30211 1.00000
  O2 O 0.12217 0.42429 0.69789 1.00000
  O3 O 0.17429 0.37217 0.19789 1.00000
  O4 O 0.02360 0.82571 0.19789 1.00000
  O5 O 0.17429 0.97640 0.80211 1.00000
  O6 O 0.62783 0.82571 0.80211 1.00000
  O7 O 0.57571 0.87783 0.30211 1.00000
  O8 O 0.57571 0.27360 0.69789 1.00000
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