Navigation

HEAS Data Platform · Materials Science Database

SrRe3

Alexandria ALEX

Alex-ID: agm005493732 · Space group: Cmcm (#63)

Basic Information

Formula
SrRe3
Alex-ID
agm005493732
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
151.83
ų
Cell a
5.7584
Å
Cell b
5.7584
Å
Cell c
4.6899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrRe3
Sr
2.00 · 25.0%
Re
6.00 · 75.0%

Energy & Stability

Energy above hull
0.9452
eV/atom
Formation energy
0.9452
eV/atom
Corrected total energy
-70.5064
eV
Raw total energy
-70.5064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1838_spg63

Decomposition

Re Sr

Computed at

2023-03-19 04:43:21.850725

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: agm005493732).

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 agm005493732
data_agm005493732
_cell_length_a     5.75837
_cell_length_b     5.75837
_cell_length_c     4.68987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.48913
_cell_volume       151.83086
_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 0.43023 0.56977 0.25000 1.00000
  Sr2 Sr 0.56977 0.43023 0.75000 1.00000
  Re1 Re 0.93073 0.06927 0.75000 1.00000
  Re2 Re 0.06927 0.93073 0.25000 1.00000
  Re3 Re 0.05274 0.61536 0.75000 1.00000
  Re4 Re 0.94726 0.38464 0.25000 1.00000
  Re5 Re 0.38464 0.94726 0.75000 1.00000
  Re6 Re 0.61536 0.05274 0.25000 1.00000
Get direct link