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FeSn(H3Ir)2

Alexandria ALEX

Alex-ID: agm007683985 · Space group: C2/m (#12)

Basic Information

Formula
FeSn(H3Ir)2
Alex-ID
agm007683985
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.46
ų
Cell a
2.8623
Å
Cell b
4.7033
Å
Cell c
8.1012
Å
α angle
85.60
°
β angle
90.04
°
γ angle
107.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSn(H3Ir)2
Fe
1.00 · 10.0%
Sn
1.00 · 10.0%
H
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1410
eV/atom
Formation energy
0.0618
eV/atom
Corrected total energy
-49.0078
eV
Raw total energy
-49.0078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
4.8192
Total magnetisation
3.2229
μB

Additional Information

Prototype ID

ABC2D6_2591_spg12

Decomposition

SnH2Ir FeH Fe3Ir8 H2

Computed at

2024-03-15 22:41:35.714796

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: agm007683985).

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 agm007683985
data_agm007683985
_cell_length_a     2.86226
_cell_length_b     4.70330
_cell_length_c     8.10119
_cell_angle_alpha  85.60315
_cell_angle_beta   90.04168
_cell_angle_gamma  107.88072
_cell_volume       103.45552
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.22395 0.45300 0.37277 1.00000
  H2 H 0.56002 0.11918 0.13831 1.00000
  H3 H 0.19807 0.39173 0.83955 1.00000
  H4 H 0.77605 0.54700 0.62723 1.00000
  H5 H 0.43998 0.88082 0.86169 1.00000
  H6 H 0.80193 0.60827 0.16045 1.00000
  Ir1 Ir 0.38517 0.77202 0.25200 1.00000
  Ir2 Ir 0.61483 0.22798 0.74800 1.00000
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