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Sr2(FeH3)3

Alexandria ALEX

Alex-ID: agm006204597 · Space group: P-1 (#2)

Basic Information

Formula
Sr2(FeH3)3
Alex-ID
agm006204597
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
138.21
ų
Cell a
7.2645
Å
Cell b
6.5977
Å
Cell c
6.4510
Å
α angle
114.30
°
β angle
54.50
°
γ angle
146.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2(FeH3)3
Sr
2.00 · 14.3%
Fe
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2632
eV/atom
Formation energy
-0.1405
eV/atom
Corrected total energy
-59.8923
eV
Raw total energy
-59.8923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
4.4029
Total magnetisation
4.9145
μB

Additional Information

Prototype ID

A2B3C9_762_spg2

Decomposition

FeH Sr2FeH6 H2

Computed at

2024-02-01 23:41:53

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: agm006204597).

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 agm006204597
data_agm006204597
_cell_length_a     7.26452
_cell_length_b     6.59768
_cell_length_c     6.45099
_cell_angle_alpha  114.29770
_cell_angle_beta   54.49825
_cell_angle_gamma  146.21949
_cell_volume       138.21178
_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 0.19049 0.44323 0.51912 1.00000
  Sr2 Sr 0.80951 0.55677 0.48088 1.00000
  Fe1 Fe 0.33326 0.59970 0.96101 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.66674 0.40030 0.03899 1.00000
  H1 H 0.81683 0.74036 0.21837 1.00000
  H2 H 0.96826 0.27199 0.22170 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.03174 0.72801 0.77830 1.00000
  H5 H 0.63281 0.81065 0.66985 1.00000
  H6 H 0.36719 0.18935 0.33015 1.00000
  H7 H 0.18317 0.25964 0.78163 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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