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SrFe5H7

Alexandria ALEX

Alex-ID: agm007349191 · Space group: P1 (#1)

Basic Information

Formula
SrFe5H7
Alex-ID
agm007349191
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
120.96
ų
Cell a
4.8683
Å
Cell b
5.0085
Å
Cell c
5.8199
Å
α angle
74.53
°
β angle
75.17
°
γ angle
63.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFe5H7
Sr
1.00 · 7.7%
Fe
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.2582
eV/atom
Formation energy
0.0076
eV/atom
Corrected total energy
-66.5821
eV
Raw total energy
-66.5821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
4.8823
Total magnetisation
11.0647
μB

Additional Information

Prototype ID

AB5C7_74_spg1

Decomposition

FeH Sr2FeH6 Fe

Computed at

2024-05-29 08:20:14.589776

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: agm007349191).

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 agm007349191
data_agm007349191
_cell_length_a     4.86831
_cell_length_b     5.00848
_cell_length_c     5.81986
_cell_angle_alpha  74.52830
_cell_angle_beta   75.16801
_cell_angle_gamma  63.62159
_cell_volume       120.95966
_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 0.73698 0.91523 0.93770 1.00000
  Fe1 Fe 0.46223 0.62748 0.60116 1.00000
  Fe2 Fe 0.00684 0.65361 0.44766 1.00000
  Fe3 Fe 0.00347 0.16084 0.36086 1.00000
  Fe4 Fe 0.48913 0.15201 0.44620 1.00000
  Fe5 Fe 0.36262 0.50624 0.08198 1.00000
  H1 H 0.24020 0.50395 0.82862 1.00000
  H2 H 0.19597 0.27348 0.10417 1.00000
  H3 H 0.64526 0.52549 0.83865 1.00000
  H4 H 0.71593 0.27473 0.18477 1.00000
  H5 H 0.17051 0.85737 0.19132 1.00000
  H6 H 0.76938 0.53575 0.37500 1.00000
  H7 H 0.20146 0.01383 0.60190 1.00000
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