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SrFe

Alexandria ALEX

Alex-ID: agm005472837 · Space group: Cm (#8)

Basic Information

Formula
SrFe
Alex-ID
agm005472837
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
175.32
ų
Cell a
6.2681
Å
Cell b
6.2681
Å
Cell c
7.5441
Å
α angle
80.74
°
β angle
80.74
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFe
Sr
3.00 · 50.0%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.4118
eV/atom
Formation energy
0.4118
eV/atom
Corrected total energy
-27.9855
eV
Raw total energy
-27.9855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.7710
Total magnetisation
7.2644
μB

Additional Information

Prototype ID

AB_1972_spg8

Decomposition

Fe Sr

Computed at

2023-03-20 21:02:32.560892

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: agm005472837).

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 agm005472837
data_agm005472837
_cell_length_a     6.26808
_cell_length_b     6.26808
_cell_length_c     7.54408
_cell_angle_alpha  80.73543
_cell_angle_beta   80.73543
_cell_angle_gamma  36.88535
_cell_volume       175.32201
_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 0.05973 0.05973 0.83799 1.00000
  Sr2 Sr 0.99202 0.99202 0.40829 1.00000
  Sr3 Sr 0.76450 0.76450 0.10231 1.00000
  Fe1 Fe 0.74401 0.74401 0.63579 1.00000
  Fe2 Fe 0.26905 0.26905 0.46084 1.00000
  Fe3 Fe 0.33735 0.33735 0.72144 1.00000
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