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Sr2Fe2H

Alexandria ALEX

Alex-ID: agm006489660 · Space group: Cmcm (#63)

Basic Information

Formula
Sr2Fe2H
Alex-ID
agm006489660
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
252.88
ų
Cell a
8.6573
Å
Cell b
8.6573
Å
Cell c
5.3495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Fe2H
Sr
4.00 · 40.0%
Fe
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6476
eV/atom
Formation energy
0.4574
eV/atom
Corrected total energy
-42.5147
eV
Raw total energy
-42.5147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
10.2715
Total magnetisation
9.4820
μB

Additional Information

Prototype ID

AB2C2_83_spg36

Decomposition

Sr Fe SrH2

Computed at

2024-07-09 22:34:22.830646

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: agm006489660).

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 agm006489660
data_agm006489660
_cell_length_a     8.65735
_cell_length_b     8.65735
_cell_length_c     5.34951
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.89678
_cell_volume       252.88312
_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 0.92923 0.07077 0.75000 1.00000
  Sr2 Sr 0.31912 0.68088 0.25000 1.00000
  Sr3 Sr 0.68088 0.31912 0.75000 1.00000
  Sr4 Sr 0.07077 0.92923 0.25000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.38637 0.61363 0.75000 1.00000
  Fe3 Fe 0.61363 0.38637 0.25000 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.91651 0.08349 0.25000 1.00000
  H2 H 0.08349 0.91651 0.75000 1.00000
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