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SrFe2

Alexandria ALEX

Alex-ID: agm005461537 · Space group: Cmcm (#63)

Basic Information

Formula
SrFe2
Alex-ID
agm005461537
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
144.72
ų
Cell a
9.1335
Å
Cell b
9.1335
Å
Cell c
4.0515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFe2
Sr
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4302
eV/atom
Formation energy
0.4302
eV/atom
Corrected total energy
-34.6485
eV
Raw total energy
-34.6485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
7.2262
Total magnetisation
4.4658
μB

Additional Information

Prototype ID

AB2_3105_spg63

Decomposition

Fe Sr

Computed at

2023-03-20 18:38:14.275181

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: agm005461537).

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 agm005461537
data_agm005461537
_cell_length_a     9.13348
_cell_length_b     9.13348
_cell_length_c     4.05146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.64678
_cell_volume       144.71982
_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 0.10808 0.89192 0.75000 1.00000
  Sr2 Sr 0.89192 0.10808 0.25000 1.00000
  Fe1 Fe 0.74982 0.25018 0.75000 1.00000
  Fe2 Fe 0.30654 0.69346 0.75000 1.00000
  Fe3 Fe 0.25018 0.74982 0.25000 1.00000
  Fe4 Fe 0.69346 0.30654 0.25000 1.00000
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