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SrZr(H3Au)2

Alexandria ALEX

Alex-ID: agm007688253 · Space group: P1 (#1)

Basic Information

Formula
SrZr(H3Au)2
Alex-ID
agm007688253
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.95
ų
Cell a
3.7021
Å
Cell b
6.7661
Å
Cell c
5.9351
Å
α angle
90.74
°
β angle
79.96
°
γ angle
74.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZr(H3Au)2
Sr
1.00 · 10.0%
Zr
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2764
eV/atom
Formation energy
-0.1729
eV/atom
Corrected total energy
-37.9595
eV
Raw total energy
-37.9595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1901
eV
DOS at Fermi level
3.0482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3011_spg1

Decomposition

Zr4H15 Sr2(H2Au)3 SrAu5 ZrH2

Computed at

2025-04-29 23:29:23

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: agm007688253).

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 agm007688253
data_agm007688253
_cell_length_a     3.70208
_cell_length_b     6.76610
_cell_length_c     5.93510
_cell_angle_alpha  90.74050
_cell_angle_beta   79.96312
_cell_angle_gamma  74.73187
_cell_volume       140.95318
_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 0.49134 0.41795 0.52983 1.00000
  Zr1 Zr 0.04938 0.03645 0.89163 1.00000
  H1 H 0.02230 0.72538 0.80135 1.00000
  H2 H 0.49044 0.20710 0.85705 1.00000
  H3 H 0.53939 0.48451 0.09316 1.00000
  H4 H 0.97873 0.23068 0.18965 1.00000
  H5 H 0.53029 0.95122 0.05522 1.00000
  H6 H 0.39385 0.58815 0.13861 1.00000
  Au1 Au 0.75048 0.82104 0.59068 1.00000
  Au2 Au 0.25380 0.03752 0.35281 1.00000
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