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Al4SnH8Rh

Alexandria ALEX

Alex-ID: agm006999735 · Space group: P1 (#1)

Basic Information

Formula
Al4SnH8Rh
Alex-ID
agm006999735
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.37
ų
Cell a
4.6057
Å
Cell b
4.8809
Å
Cell c
7.1547
Å
α angle
85.65
°
β angle
86.75
°
γ angle
84.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4SnH8Rh
Al
4.00 · 28.6%
Sn
1.00 · 7.1%
H
8.00 · 57.1%
Rh
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
-0.0192
eV/atom
Corrected total energy
-52.5229
eV
Raw total energy
-52.5229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_177_spg1

Decomposition

AlH3 Al5Rh2 AlRh Sn

Computed at

2024-01-28 10:50:04.159025

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: agm006999735).

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 agm006999735
data_agm006999735
_cell_length_a     4.60568
_cell_length_b     4.88092
_cell_length_c     7.15466
_cell_angle_alpha  85.65346
_cell_angle_beta   86.75182
_cell_angle_gamma  84.22461
_cell_volume       159.36504
_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
  Al1 Al 0.54000 0.34164 0.45921 1.00000
  Al2 Al 0.95630 0.40900 0.04137 1.00000
  Al3 Al 0.35082 0.08806 0.81614 1.00000
  Al4 Al 0.12346 0.88425 0.27156 1.00000
  Sn1 Sn 0.75741 0.80081 0.57702 1.00000
  H1 H 0.63085 0.23083 0.93693 1.00000
  H2 H 0.10593 0.80927 0.77038 1.00000
  H3 H 0.73857 0.91960 0.17452 1.00000
  H4 H 0.63097 0.67480 0.96739 1.00000
  H5 H 0.34949 0.58758 0.30254 1.00000
  H6 H 0.84331 0.35899 0.27292 1.00000
  H7 H 0.25583 0.35096 0.64782 1.00000
  H8 H 0.34287 0.13202 0.30454 1.00000
  Rh1 Rh 0.87419 0.91217 0.95763 1.00000
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