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SrZn2H8Au

Alexandria ALEX

Alex-ID: agm007750652 · Space group: P-1 (#2)

Basic Information

Formula
SrZn2H8Au
Alex-ID
agm007750652
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
139.69
ų
Cell a
4.4704
Å
Cell b
4.6038
Å
Cell c
8.0986
Å
α angle
78.48
°
β angle
69.02
°
γ angle
63.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZn2H8Au
Sr
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1808
eV/atom
Formation energy
-0.0490
eV/atom
Corrected total energy
-34.0293
eV
Raw total energy
-34.0293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_35_spg2

Decomposition

SrZnH4 H2 ZnAu

Computed at

2025-05-27 09:01:13

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: agm007750652).

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 agm007750652
data_agm007750652
_cell_length_a     4.47040
_cell_length_b     4.60382
_cell_length_c     8.09862
_cell_angle_alpha  78.47997
_cell_angle_beta   69.02246
_cell_angle_gamma  63.99160
_cell_volume       139.68774
_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 0.50000 0.50000 1.00000
  Zn1 Zn 0.68427 0.75487 0.77023 1.00000
  Zn2 Zn 0.31573 0.24513 0.22977 1.00000
  H1 H 0.78625 0.86596 0.55195 1.00000
  H2 H 0.33399 0.10634 0.85531 1.00000
  H3 H 0.21375 0.13404 0.44805 1.00000
  H4 H 0.99529 0.77907 0.84325 1.00000
  H5 H 0.00471 0.22093 0.15675 1.00000
  H6 H 0.68210 0.40424 0.77522 1.00000
  H7 H 0.31790 0.59576 0.22478 1.00000
  H8 H 0.66601 0.89366 0.14469 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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