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SrFeH6

Alexandria ALEX

Alex-ID: agm079421908 · Space group: Pm (#6)

Basic Information

Formula
SrFeH6
Alex-ID
agm079421908
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
74.27
ų
Cell a
3.4579
Å
Cell b
4.9413
Å
Cell c
5.1218
Å
α angle
121.94
°
β angle
90.04
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFeH6
Sr
1.00 · 12.5%
Fe
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.2726
eV/atom
Corrected total energy
-31.7711
eV
Raw total energy
-31.7711
eV

Electronic Structure

Indirect band gap
0.2737
eV
Direct band gap
0.8414
eV
DOS at Fermi level
1.5680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_584_spg71

Decomposition

FeH Sr2FeH6 H2

Computed at

2025-06-26 07:36:49

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: agm079421908).

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 agm079421908
data_agm079421908
_cell_length_a     3.45792
_cell_length_b     4.94125
_cell_length_c     5.12183
_cell_angle_alpha  121.93879
_cell_angle_beta   90.04140
_cell_angle_gamma  90.00989
_cell_volume       74.26560
_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 0.28115 0.90473 0.01839 1.00000
  Fe1 Fe 0.78129 0.64714 0.38597 1.00000
  H1 H 0.78090 0.54992 0.04538 1.00000
  H2 H 0.78160 0.54021 0.62104 1.00000
  H3 H 0.78104 0.96737 0.68813 1.00000
  H4 H 0.78168 0.97192 0.41983 1.00000
  H5 H 0.78108 0.28310 0.19022 1.00000
  H6 H 0.28128 0.63561 0.38105 1.00000
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