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Sr2ReNi

Alexandria ALEX

Alex-ID: agm002869232 · Space group: I-42d (#122)

Basic Information

Formula
Sr2ReNi
Alex-ID
agm002869232
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
201.64
ų
Cell a
8.3215
Å
Cell b
8.3215
Å
Cell c
6.5653
Å
α angle
50.67
°
β angle
50.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ReNi
Re
2.00 · 25.0%
Ni
2.00 · 25.0%
Sr
4.00 · 50.0%

Energy & Stability

Energy above hull
1.2702
eV/atom
Formation energy
1.2030
eV/atom
Corrected total energy
-33.5977
eV
Raw total energy
-33.5977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9538
Total magnetisation
5.5493
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Sr6Ni Re3Ni SrNi

Computed at

2016-12-18 04:51:50

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: agm002869232).

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 agm002869232
data_agm002869232
_cell_length_a     8.32152
_cell_length_b     8.32152
_cell_length_c     6.56529
_cell_angle_alpha  50.67259
_cell_angle_beta   50.67259
_cell_angle_gamma  90.00000
_cell_volume       201.64252
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Sr1 Sr 0.57827 0.12500 0.25000 1.00000
  Sr2 Sr 0.17173 0.62500 0.25000 1.00000
  Sr3 Sr 0.37500 0.42173 0.75000 1.00000
  Sr4 Sr 0.87500 0.82827 0.75000 1.00000
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