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GaSn(H4Rh)2

Alexandria ALEX

Alex-ID: agm007615112 · Space group: P1 (#1)

Basic Information

Formula
GaSn(H4Rh)2
Alex-ID
agm007615112
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
109.35
ų
Cell a
4.5905
Å
Cell b
5.2260
Å
Cell c
5.6226
Å
α angle
106.03
°
β angle
91.29
°
γ angle
120.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSn(H4Rh)2
Ga
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1693
eV/atom
Formation energy
-0.0257
eV/atom
Corrected total energy
-47.9611
eV
Raw total energy
-47.9611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

SnH2Rh GaRh H2

Computed at

2025-05-27 07:35:27

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: agm007615112).

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 agm007615112
data_agm007615112
_cell_length_a     4.59047
_cell_length_b     5.22597
_cell_length_c     5.62255
_cell_angle_alpha  106.02890
_cell_angle_beta   91.28651
_cell_angle_gamma  120.64088
_cell_volume       109.34552
_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
  Ga1 Ga 0.45846 0.02622 0.55755 1.00000
  Sn1 Sn 0.00068 0.98869 0.02312 1.00000
  H1 H 0.51225 0.24707 0.19202 1.00000
  H2 H 0.76544 0.75092 0.28374 1.00000
  H3 H 0.51983 0.76613 0.78802 1.00000
  H4 H 0.76023 0.37688 0.91792 1.00000
  H5 H 0.26530 0.61702 0.06632 1.00000
  H6 H 0.84687 0.58175 0.54883 1.00000
  H7 H 0.13030 0.39258 0.42385 1.00000
  H8 H 0.21504 0.22823 0.70818 1.00000
  Rh1 Rh 0.93686 0.53086 0.25132 1.00000
  Rh2 Rh 0.08873 0.49366 0.73912 1.00000
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