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FeSnH6Au

Alexandria ALEX

Alex-ID: agm007053531 · Space group: P1 (#1)

Basic Information

Formula
FeSnH6Au
Alex-ID
agm007053531
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
85.99
ų
Cell a
4.5267
Å
Cell b
4.9618
Å
Cell c
4.7212
Å
α angle
88.75
°
β angle
75.78
°
γ angle
57.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSnH6Au
Fe
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
0.0786
eV/atom
Corrected total energy
-34.4740
eV
Raw total energy
-34.4740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_193_spg5

Decomposition

FeH H2 SnAu

Computed at

2024-01-28 00:28:36.630667

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: agm007053531).

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 agm007053531
data_agm007053531
_cell_length_a     4.52673
_cell_length_b     4.96180
_cell_length_c     4.72118
_cell_angle_alpha  88.75394
_cell_angle_beta   75.78420
_cell_angle_gamma  57.58567
_cell_volume       85.99194
_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 0.80798 0.51157 0.28814 1.00000
  Sn1 Sn 0.11657 0.89265 0.24247 1.00000
  H1 H 0.64263 0.84469 0.47130 1.00000
  H2 H 0.69727 0.33530 0.12143 1.00000
  H3 H 0.19181 0.31926 0.04474 1.00000
  H4 H 0.09248 0.34379 0.47608 1.00000
  H5 H 0.68612 0.71373 0.02200 1.00000
  H6 H 0.62418 0.44371 0.59089 1.00000
  Au1 Au 0.14085 0.59541 0.74277 1.00000
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