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ZnAg2H7

Alexandria ALEX

Alex-ID: agm006200288 · Space group: C2/m (#12)

Basic Information

Formula
ZnAg2H7
Alex-ID
agm006200288
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.39
ų
Cell a
4.8957
Å
Cell b
4.8963
Å
Cell c
5.2129
Å
α angle
113.32
°
β angle
66.71
°
γ angle
121.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAg2H7
H
7.00 · 70.0%
Ag
2.00 · 20.0%
Zn
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1982
eV/atom
Formation energy
0.1854
eV/atom
Corrected total energy
-27.8047
eV
Raw total energy
-27.8047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_893_spg8

Decomposition

ZnAg2 H2

Computed at

2024-02-01 15:14:54

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: agm006200288).

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 agm006200288
data_agm006200288
_cell_length_a     4.89570
_cell_length_b     4.89632
_cell_length_c     5.21292
_cell_angle_alpha  113.31968
_cell_angle_beta   66.71339
_cell_angle_gamma  121.01937
_cell_volume       95.38999
_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
  H1 H 0.98813 0.83975 0.41537 1.00000
  H2 H 0.95648 0.86815 0.57899 1.00000
  H3 H 0.45892 0.36930 0.57788 1.00000
  H4 H 0.89538 0.27498 0.49574 1.00000
  H5 H 0.47329 0.85489 0.49687 1.00000
  H6 H 0.48733 0.34079 0.41474 1.00000
  H7 H 0.05308 0.43479 0.49855 1.00000
  Ag1 Ag 0.33697 0.99428 0.89765 1.00000
  Ag2 Ag 0.60954 0.72189 0.09540 1.00000
  Zn1 Zn 0.97327 0.35858 0.99699 1.00000
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