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Sr3Cr5

Alexandria ALEX

Alex-ID: agm005493529 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3Cr5
Alex-ID
agm005493529
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
212.12
ų
Cell a
6.6224
Å
Cell b
6.6224
Å
Cell c
5.1025
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cr5
Sr
3.00 · 37.5%
Cr
5.00 · 62.5%

Energy & Stability

Energy above hull
0.9628
eV/atom
Formation energy
0.9628
eV/atom
Corrected total energy
-45.4832
eV
Raw total energy
-45.4832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
6.0738
Total magnetisation
13.6164
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

Cr Sr

Computed at

2023-03-18 19:19:02.311934

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: agm005493529).

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 agm005493529
data_agm005493529
_cell_length_a     6.62244
_cell_length_b     6.62244
_cell_length_c     5.10246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.57245
_cell_volume       212.12329
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.74451 0.25549 0.50000 1.00000
  Sr3 Sr 0.25549 0.74451 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.19595 0.19595 0.50000 1.00000
  Cr5 Cr 0.80405 0.80405 0.50000 1.00000
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