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SrCr5

Alexandria ALEX

Alex-ID: agm005461339 · Space group: Amm2 (#38)

Basic Information

Formula
SrCr5
Alex-ID
agm005461339
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
107.94
ų
Cell a
9.3166
Å
Cell b
9.3166
Å
Cell c
3.9341
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCr5
Sr
1.00 · 16.7%
Cr
5.00 · 83.3%

Energy & Stability

Energy above hull
0.6963
eV/atom
Formation energy
0.6963
eV/atom
Corrected total energy
-45.6287
eV
Raw total energy
-45.6287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.6108
Total magnetisation
-3.9072
μB

Additional Information

Prototype ID

AB5_266_spg38

Decomposition

Cr Sr

Computed at

2023-03-22 18:39:45.296666

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: agm005461339).

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 agm005461339
data_agm005461339
_cell_length_a     9.31663
_cell_length_b     9.31663
_cell_length_c     3.93410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.57368
_cell_volume       107.93594
_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 0.09474 0.90526 0.50000 1.00000
  Cr1 Cr 0.93807 0.06193 0.00000 1.00000
  Cr2 Cr 0.32867 0.67133 0.00000 1.00000
  Cr3 Cr 0.71888 0.28112 0.00000 1.00000
  Cr4 Cr 0.43399 0.56601 0.50000 1.00000
  Cr5 Cr 0.81899 0.18101 0.50000 1.00000
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