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Fe2SnH7Ru2

Alexandria ALEX

Alex-ID: agm006513136 · Space group: Imm2 (#44)

Basic Information

Formula
Fe2SnH7Ru2
Alex-ID
agm006513136
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
99.70
ų
Cell a
7.9018
Å
Cell b
7.9018
Å
Cell c
7.9018
Å
α angle
153.41
°
β angle
153.12
°
γ angle
38.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2SnH7Ru2
Fe
2.00 · 16.7%
Sn
1.00 · 8.3%
H
7.00 · 58.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
0.0624
eV/atom
Corrected total energy
-61.4092
eV
Raw total energy
-61.4092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.5493
Total magnetisation
5.8694
μB

Additional Information

Prototype ID

AB2C2D7_152_spg44

Decomposition

FeH SnH2Ru H2 H8Ru3

Computed at

2024-02-29 01:58:05.535764

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: agm006513136).

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 agm006513136
data_agm006513136
_cell_length_a     7.90180
_cell_length_b     7.90180
_cell_length_c     7.90180
_cell_angle_alpha  153.40658
_cell_angle_beta   153.11809
_cell_angle_gamma  38.17321
_cell_volume       99.70436
_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
  Fe1 Fe 0.28241 0.75011 0.53231 1.00000
  Fe2 Fe 0.78220 0.24989 0.53231 1.00000
  Sn1 Sn 0.95095 0.00000 0.95095 1.00000
  H1 H 0.15169 0.62999 0.52169 1.00000
  H2 H 0.29503 0.26194 0.03309 1.00000
  H3 H 0.35325 0.86975 0.48350 1.00000
  H4 H 0.89170 0.37001 0.52169 1.00000
  H5 H 0.77115 0.73806 0.03309 1.00000
  H6 H 0.61376 0.13025 0.48350 1.00000
  H7 H 0.35355 0.50000 0.85355 1.00000
  Ru1 Ru 0.63551 0.60850 0.02700 1.00000
  Ru2 Ru 0.41850 0.39150 0.02700 1.00000
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