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SrIn(H3Au)2

Alexandria ALEX

Alex-ID: agm007996007 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrIn(H3Au)2
Alex-ID
agm007996007
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
279.16
ų
Cell a
6.3969
Å
Cell b
6.7642
Å
Cell c
6.7284
Å
α angle
95.66
°
β angle
100.44
°
γ angle
100.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrIn(H3Au)2
Sr
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-0.1480
eV/atom
Corrected total energy
-63.8642
eV
Raw total energy
-63.8642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
2.9572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

InH10 Sr2(H2Au)3 In2Au H6Au

Computed at

2025-05-27 05:25:19

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: agm007996007).

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 agm007996007
data_agm007996007
_cell_length_a     6.39686
_cell_length_b     6.76420
_cell_length_c     6.72839
_cell_angle_alpha  95.65853
_cell_angle_beta   100.43561
_cell_angle_gamma  100.25235
_cell_volume       279.16074
_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
  Sr1 Sr 0.74922 0.14962 0.84157 1.00000
  Sr2 Sr 0.25078 0.85038 0.15843 1.00000
  In1 In 0.74717 0.61390 0.38719 1.00000
  In2 In 0.25283 0.38610 0.61281 1.00000
  H1 H 0.84025 0.65475 0.09814 1.00000
  H2 H 0.66166 0.90875 0.35207 1.00000
  H3 H 0.15975 0.34525 0.90186 1.00000
  H4 H 0.33834 0.09125 0.64793 1.00000
  H5 H 0.97574 0.86943 0.82325 1.00000
  H6 H 0.52577 0.17678 0.12456 1.00000
  H7 H 0.02426 0.13057 0.17675 1.00000
  H8 H 0.47423 0.82322 0.87544 1.00000
  H9 H 0.59503 0.44762 0.78580 1.00000
  H10 H 0.90731 0.22738 0.55058 1.00000
  H11 H 0.40497 0.55238 0.21420 1.00000
  H12 H 0.09269 0.77262 0.44942 1.00000
  Au1 Au 0.28581 0.82069 0.66417 1.00000
  Au2 Au 0.21288 0.33885 0.17446 1.00000
  Au3 Au 0.71419 0.17931 0.33583 1.00000
  Au4 Au 0.78712 0.66115 0.82554 1.00000
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