Navigation

HEAS Data Platform · Materials Science Database

GaSn(H4Rh)2

Alexandria ALEX

Alex-ID: agm007615539 · Space group: P1 (#1)

Basic Information

Formula
GaSn(H4Rh)2
Alex-ID
agm007615539
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
127.09
ų
Cell a
4.8869
Å
Cell b
4.8611
Å
Cell c
6.8282
Å
α angle
57.27
°
β angle
69.86
°
γ angle
73.40
°

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
0.1436
eV/atom
Formation energy
-0.0513
eV/atom
Corrected total energy
-48.2690
eV
Raw total energy
-48.2690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1989_spg1

Decomposition

SnH2Rh GaRh H2

Computed at

2024-02-08 23:20:31

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: agm007615539).

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 agm007615539
data_agm007615539
_cell_length_a     4.88688
_cell_length_b     4.86112
_cell_length_c     6.82823
_cell_angle_alpha  57.27357
_cell_angle_beta   69.85812
_cell_angle_gamma  73.39625
_cell_volume       127.09235
_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 0.93223 0.11870 0.98131 1.00000
  Sn1 Sn 0.91172 0.10346 0.44575 1.00000
  H1 H 0.31904 0.09685 0.26749 1.00000
  H2 H 0.43272 0.95350 0.95185 1.00000
  H3 H 0.61758 0.62766 0.76563 1.00000
  H4 H 0.84467 0.88148 0.31865 1.00000
  H5 H 0.47880 0.49090 0.08708 1.00000
  H6 H 0.72640 0.53018 0.23671 1.00000
  H7 H 0.15148 0.69077 0.89904 1.00000
  H8 H 0.42873 0.46800 0.66816 1.00000
  Rh1 Rh 0.38150 0.32436 0.94912 1.00000
  Rh2 Rh 0.77514 0.71414 0.92921 1.00000
Get direct link