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GaSn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007615542 · Space group: P-1 (#2)

Basic Information

Formula
GaSn(H4Pd)2
Alex-ID
agm007615542
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.37
ų
Cell a
4.9861
Å
Cell b
10.2952
Å
Cell c
7.8591
Å
α angle
137.81
°
β angle
42.00
°
γ angle
149.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSn(H4Pd)2
Ga
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2743
eV/atom
Formation energy
0.0766
eV/atom
Corrected total energy
-42.4162
eV
Raw total energy
-42.4161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1359_spg1

Decomposition

GaPd SnPd H2

Computed at

2024-02-08 06:08:10

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: agm007615542).

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 agm007615542
data_agm007615542
_cell_length_a     4.98609
_cell_length_b     10.29519
_cell_length_c     7.85906
_cell_angle_alpha  137.80894
_cell_angle_beta   42.00002
_cell_angle_gamma  149.93128
_cell_volume       129.37365
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.19596 0.93341 0.28280 1.00000
  H2 H 0.75820 0.69321 0.86927 1.00000
  H3 H 0.80404 0.06659 0.71720 1.00000
  H4 H 0.57149 0.83168 0.85268 1.00000
  H5 H 0.42851 0.16832 0.14732 1.00000
  H6 H 0.21109 0.75953 0.42020 1.00000
  H7 H 0.78891 0.24047 0.57980 1.00000
  H8 H 0.24180 0.30679 0.13073 1.00000
  Pd1 Pd 0.97179 0.07953 0.43375 1.00000
  Pd2 Pd 0.02821 0.92047 0.56625 1.00000
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