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Zr8AgH4

Alexandria ALEX

Alex-ID: agm097411005 · Space group: P1 (#1)

Basic Information

Formula
Zr8AgH4
Alex-ID
agm097411005
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
213.62
ų
Cell a
3.2776
Å
Cell b
8.3336
Å
Cell c
9.1373
Å
α angle
120.42
°
β angle
84.78
°
γ angle
96.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8AgH4
Zr
8.00 · 61.5%
Ag
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.2276
eV/atom
Corrected total energy
-87.1539
eV
Raw total energy
-87.1539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2032_spg1

Decomposition

Zr2Ag Zr ZrH2

Computed at

2025-06-16 00:59:03

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: agm097411005).

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 agm097411005
data_agm097411005
_cell_length_a     3.27758
_cell_length_b     8.33360
_cell_length_c     9.13726
_cell_angle_alpha  120.42158
_cell_angle_beta   84.78291
_cell_angle_gamma  96.64444
_cell_volume       213.61675
_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
  Zr1 Zr 0.05874 0.83817 0.99693 1.00000
  Zr2 Zr 0.11923 0.39915 0.29961 1.00000
  Zr3 Zr 0.92329 0.39997 0.67263 1.00000
  Zr4 Zr 0.57964 0.71903 0.64538 1.00000
  Zr5 Zr 0.51985 0.10027 0.34407 1.00000
  Zr6 Zr 0.91193 0.78190 0.34330 1.00000
  Zr7 Zr 0.45119 0.50676 0.00899 1.00000
  Zr8 Zr 0.21618 0.08635 0.70622 1.00000
  Ag1 Ag 0.64584 0.14187 0.00366 1.00000
  H1 H 0.09759 0.87315 0.77432 1.00000
  H2 H 0.92599 0.50966 0.15742 1.00000
  H3 H 0.05563 0.55368 0.55172 1.00000
  H4 H 0.99490 0.09006 0.49574 1.00000
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