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Sr4FeHS2

Alexandria ALEX

Alex-ID: agm007121571 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr4FeHS2
Alex-ID
agm007121571
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
216.00
ų
Cell a
7.3287
Å
Cell b
7.3288
Å
Cell c
6.0163
Å
α angle
65.77
°
β angle
65.77
°
γ angle
48.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4FeHS2
Sr
4.00 · 50.0%
Fe
1.00 · 12.5%
H
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4145
eV/atom
Formation energy
-0.9442
eV/atom
Corrected total energy
-34.2692
eV
Raw total energy
-32.9422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
4.0418
Total magnetisation
1.4199
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

SrH2 SrS Sr Fe

Computed at

2024-06-24 12:06:31.529262

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: agm007121571).

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 agm007121571
data_agm007121571
_cell_length_a     7.32874
_cell_length_b     7.32879
_cell_length_c     6.01627
_cell_angle_alpha  65.76611
_cell_angle_beta   65.76693
_cell_angle_gamma  48.46696
_cell_volume       216.00263
_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 0.06284 0.93716 0.43743 1.00000
  Sr2 Sr 0.56257 0.43743 0.93716 1.00000
  Sr3 Sr 0.31715 0.19114 0.68285 1.00000
  Sr4 Sr 0.80886 0.68285 0.19114 1.00000
  Fe1 Fe 0.06276 0.93724 0.93724 1.00000
  H1 H 0.56267 0.43733 0.43733 1.00000
  S1 S 0.31291 0.18709 0.18709 1.00000
  S2 S 0.81291 0.68709 0.68709 1.00000
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