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SrCo2Re

Alexandria ALEX

Alex-ID: agm002817697 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrCo2Re
Alex-ID
agm002817697
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
180.67
ų
Cell a
4.8537
Å
Cell b
4.8537
Å
Cell c
8.4020
Å
α angle
73.21
°
β angle
73.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCo2Re
Re
2.00 · 25.0%
Co
4.00 · 50.0%
Sr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8328
eV/atom
Formation energy
0.8028
eV/atom
Corrected total energy
-50.3478
eV
Raw total energy
-50.3478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
7.6440
Total magnetisation
1.8629
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

CoRe Sr Co

Computed at

2017-01-15 00:21:36

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: agm002817697).

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 agm002817697
data_agm002817697
_cell_length_a     4.85369
_cell_length_b     4.85369
_cell_length_c     8.40197
_cell_angle_alpha  73.21132
_cell_angle_beta   73.21132
_cell_angle_gamma  90.00000
_cell_volume       180.66932
_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
  Co1 Co 0.87475 0.12500 0.25000 1.00000
  Co2 Co 0.87525 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.12525 0.75000 1.00000
  Co4 Co 0.87500 0.12475 0.75000 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
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