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SrFeH6

Alexandria ALEX

Alex-ID: agm076264151 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SrFeH6
Alex-ID
agm076264151
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
74.39
ų
Cell a
4.7532
Å
Cell b
3.5427
Å
Cell c
5.1046
Å
α angle
90.00
°
β angle
109.50
°
γ angle
111.94
°

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
0.0898
eV/atom
Formation energy
-0.2546
eV/atom
Corrected total energy
-31.6272
eV
Raw total energy
-31.6272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2270
eV
DOS at Fermi level
1.9784
Total magnetisation
0.3447
μB

Additional Information

Prototype ID

ABC6_8_spg148

Decomposition

FeH Sr2FeH6 H2

Computed at

2025-06-26 07:36:33

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: agm076264151).

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 agm076264151
data_agm076264151
_cell_length_a     4.75324
_cell_length_b     3.54269
_cell_length_c     5.10460
_cell_angle_alpha  89.99619
_cell_angle_beta   109.50302
_cell_angle_gamma  111.93742
_cell_volume       74.39102
_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 0.15407 0.76418 0.30382 1.00000
  Fe1 Fe 0.31506 0.34495 0.85889 1.00000
  H1 H 0.52184 0.44854 0.18783 1.00000
  H2 H 0.50975 0.44231 0.65633 1.00000
  H3 H 0.30598 0.84037 0.85408 1.00000
  H4 H 0.00935 0.19170 0.57966 1.00000
  H5 H 0.01888 0.19652 0.95383 1.00000
  H6 H 0.66507 0.52144 0.85556 1.00000
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