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SrFe2

Alexandria ALEX

Alex-ID: agm005461534 · Space group: C2/m (#12)

Basic Information

Formula
SrFe2
Alex-ID
agm005461534
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.13
ų
Cell a
5.5042
Å
Cell b
5.5042
Å
Cell c
6.3915
Å
α angle
82.51
°
β angle
82.51
°
γ angle
41.53
°

Composition

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

Energy & Stability

Energy above hull
0.4870
eV/atom
Formation energy
0.4870
eV/atom
Corrected total energy
-34.3076
eV
Raw total energy
-34.3076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.9931
Total magnetisation
3.4837
μB

Additional Information

Prototype ID

AB2_299_spg12

Decomposition

Fe Sr

Computed at

2023-03-20 18:44:50.980608

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: agm005461534).

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 agm005461534
data_agm005461534
_cell_length_a     5.50422
_cell_length_b     5.50422
_cell_length_c     6.39151
_cell_angle_alpha  82.50781
_cell_angle_beta   82.50781
_cell_angle_gamma  41.52771
_cell_volume       127.12574
_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 0.38336 0.38336 0.32913 1.00000
  Sr2 Sr 0.61664 0.61664 0.67087 1.00000
  Fe1 Fe 0.30688 0.30688 0.88772 1.00000
  Fe2 Fe 0.69312 0.69312 0.11228 1.00000
  Fe3 Fe 0.09250 0.09250 0.06342 1.00000
  Fe4 Fe 0.90750 0.90750 0.93658 1.00000
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