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ScZn(H4Au)2

Alexandria ALEX

Alex-ID: agm007169328 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ScZn(H4Au)2
Alex-ID
agm007169328
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
127.01
ų
Cell a
5.0586
Å
Cell b
5.6599
Å
Cell c
5.5380
Å
α angle
118.59
°
β angle
105.45
°
γ angle
98.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZn(H4Au)2
Sc
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2262
eV/atom
Formation energy
-0.0326
eV/atom
Corrected total energy
-40.4730
eV
Raw total energy
-40.4730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1844_spg2

Decomposition

Zn2Au3 ScH3 ZnAu H6Au

Computed at

2024-08-14 09:58:31.435582

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: agm007169328).

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 agm007169328
data_agm007169328
_cell_length_a     5.05863
_cell_length_b     5.65985
_cell_length_c     5.53797
_cell_angle_alpha  118.59219
_cell_angle_beta   105.44836
_cell_angle_gamma  98.38010
_cell_volume       127.00698
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.63694 0.60771 0.22733 1.00000
  H2 H 0.63711 0.14164 0.44014 1.00000
  H3 H 0.36306 0.39229 0.77267 1.00000
  H4 H 0.64908 0.91219 0.83632 1.00000
  H5 H 0.35092 0.08781 0.16368 1.00000
  H6 H 0.07172 0.39286 0.18535 1.00000
  H7 H 0.92828 0.60714 0.81465 1.00000
  H8 H 0.36289 0.85836 0.55986 1.00000
  Au1 Au 0.00196 0.71908 0.37772 1.00000
  Au2 Au 0.99804 0.28092 0.62228 1.00000
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