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SrZn2H8Au

Alexandria ALEX

Alex-ID: agm007240750 · Space group: P-1 (#2)

Basic Information

Formula
SrZn2H8Au
Alex-ID
agm007240750
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
151.49
ų
Cell a
5.3886
Å
Cell b
4.4956
Å
Cell c
7.1493
Å
α angle
97.73
°
β angle
96.05
°
γ angle
116.08
°

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
0.1418
eV/atom
Formation energy
-0.0879
eV/atom
Corrected total energy
-34.4964
eV
Raw total energy
-34.4964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

SrZnH4 H2 ZnAu

Computed at

2025-05-28 05:58:40

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: agm007240750).

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 agm007240750
data_agm007240750
_cell_length_a     5.38857
_cell_length_b     4.49557
_cell_length_c     7.14929
_cell_angle_alpha  97.72832
_cell_angle_beta   96.04613
_cell_angle_gamma  116.07617
_cell_volume       151.49387
_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 0.99998 0.99999 0.49997 1.00000
  Zn1 Zn 0.67255 0.35572 0.73628 1.00000
  Zn2 Zn 0.32745 0.64430 0.26374 1.00000
  H1 H 0.99163 0.31677 0.16054 1.00000
  H2 H 0.18358 0.90236 0.18121 1.00000
  H3 H 0.62375 0.72467 0.20705 1.00000
  H4 H 0.00836 0.68321 0.83947 1.00000
  H5 H 0.81649 0.09767 0.81882 1.00000
  H6 H 0.37622 0.27531 0.79294 1.00000
  H7 H 0.71475 0.34940 0.50887 1.00000
  H8 H 0.28527 0.65061 0.49111 1.00000
  Au1 Au 0.99998 1.00000 0.00001 1.00000
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