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SrH6(AuN)2

Alexandria ALEX

Alex-ID: agm004575809 · Space group: P-1 (#2)

Basic Information

Formula
SrH6(AuN)2
Alex-ID
agm004575809
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
161.27
ų
Cell a
6.1607
Å
Cell b
6.1978
Å
Cell c
7.6299
Å
α angle
141.47
°
β angle
88.85
°
γ angle
74.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH6(AuN)2
Sr
1.00 · 9.1%
H
6.00 · 54.5%
Au
2.00 · 18.2%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.5282
eV/atom
Corrected total energy
-49.3980
eV
Raw total energy
-49.3980
eV

Electronic Structure

Indirect band gap
0.1344
eV
Direct band gap
1.1428
eV
DOS at Fermi level
0.1417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_547_spg12

Decomposition

SrAu2 H3N

Computed at

2022-06-23 20:00:23.168074

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: agm004575809).

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 agm004575809
data_agm004575809
_cell_length_a     6.16074
_cell_length_b     6.19780
_cell_length_c     7.62994
_cell_angle_alpha  141.47325
_cell_angle_beta   88.85194
_cell_angle_gamma  74.35791
_cell_volume       161.27060
_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 0.50000 0.00000 0.50000 1.00000
  H1 H 0.27430 0.81297 0.79389 1.00000
  H2 H 0.92149 0.35664 0.27159 1.00000
  H3 H 0.24752 0.51463 0.46552 1.00000
  H4 H 0.07851 0.64336 0.72841 1.00000
  H5 H 0.75248 0.48537 0.53448 1.00000
  H6 H 0.72570 0.18703 0.20611 1.00000
  Au1 Au 0.85863 0.38372 0.81658 1.00000
  Au2 Au 0.14137 0.61628 0.18342 1.00000
  N1 N 0.25193 0.56488 0.62999 1.00000
  N2 N 0.74807 0.43512 0.37001 1.00000
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