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Zr2AgH7

Alexandria ALEX

Alex-ID: agm006200439 · Space group: R-3m (#166)

Basic Information

Formula
Zr2AgH7
Alex-ID
agm006200439
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.62
ų
Cell a
4.9724
Å
Cell b
4.9729
Å
Cell c
5.9869
Å
α angle
114.46
°
β angle
65.51
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AgH7
H
7.00 · 70.0%
Zr
2.00 · 20.0%
Ag
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3189
eV/atom
Formation energy
-0.0862
eV/atom
Corrected total energy
-43.4878
eV
Raw total energy
-43.4878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
0.7283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

Zr4H15 Ag ZrH2

Computed at

2024-02-07 05:51:39

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: agm006200439).

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 agm006200439
data_agm006200439
_cell_length_a     4.97240
_cell_length_b     4.97290
_cell_length_c     5.98693
_cell_angle_alpha  114.46073
_cell_angle_beta   65.50766
_cell_angle_gamma  119.96364
_cell_volume       112.61769
_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 0.10624 0.80514 0.18116 1.00000
  H2 H 0.84008 0.90635 0.81250 1.00000
  H3 H 0.42295 0.48935 0.81250 1.00000
  H4 H 0.10583 0.22270 0.18108 1.00000
  H5 H 0.47315 0.85541 0.49687 1.00000
  H6 H 0.52366 0.22242 0.18116 1.00000
  H7 H 0.84058 0.48885 0.81258 1.00000
  Zr1 Zr 0.34861 0.98048 0.87112 1.00000
  Zr2 Zr 0.59791 0.73104 0.12264 1.00000
  Ag1 Ag 0.97337 0.35566 0.99655 1.00000
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