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GaSn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007477902 · Space group: P1 (#1)

Basic Information

Formula
GaSn(H4Pt)2
Alex-ID
agm007477902
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.49
ų
Cell a
4.4261
Å
Cell b
4.5049
Å
Cell c
7.3770
Å
α angle
91.94
°
β angle
111.37
°
γ angle
107.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSn(H4Pt)2
Ga
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-0.0873
eV/atom
Corrected total energy
-46.1737
eV
Raw total energy
-46.1737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1900_spg1

Decomposition

GaPt H2 SnPt

Computed at

2024-02-08 16:46:52

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: agm007477902).

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 agm007477902
data_agm007477902
_cell_length_a     4.42607
_cell_length_b     4.50488
_cell_length_c     7.37704
_cell_angle_alpha  91.94487
_cell_angle_beta   111.36801
_cell_angle_gamma  107.99032
_cell_volume       128.48820
_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 0.38025 0.86339 0.16923 1.00000
  Sn1 Sn 0.05499 0.42282 0.57770 1.00000
  H1 H 0.35391 0.48867 0.23963 1.00000
  H2 H 0.19170 0.95634 0.33639 1.00000
  H3 H 0.60593 0.95582 0.60939 1.00000
  H4 H 0.23934 0.13115 0.78596 1.00000
  H5 H 0.58278 0.52549 0.78832 1.00000
  H6 H 0.84048 0.06577 0.95879 1.00000
  H7 H 0.15161 0.66064 0.91741 1.00000
  H8 H 0.73599 0.40179 0.12980 1.00000
  Pt1 Pt 0.88918 0.83733 0.77397 1.00000
  Pt2 Pt 0.97384 0.19079 0.21342 1.00000
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