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Zr8Zn2H

Alexandria ALEX

Alex-ID: agm073029152 · Space group: F-43m (#216)

Basic Information

Formula
Zr8Zn2H
Alex-ID
agm073029152
Elements
3
Sites
11
Space group
F-43m (#216)
Crystal system
cubic
Volume
259.56
ų
Cell a
7.1601
Å
Cell b
7.1601
Å
Cell c
7.1601
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8Zn2H
Zr
8.00 · 72.7%
Zn
2.00 · 18.2%
H
1.00 · 9.1%

Energy & Stability

Energy above hull
0.7349
eV/atom
Formation energy
0.5459
eV/atom
Corrected total energy
-68.1764
eV
Raw total energy
-68.1764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_4061_spg216

Decomposition

ZrZn Zr ZrH2

Computed at

2024-10-29 03:57:06

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: agm073029152).

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 agm073029152
data_agm073029152
_cell_length_a     7.16010
_cell_length_b     7.16010
_cell_length_c     7.16010
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       259.56284
_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 0.39488 0.81536 0.39488 1.00000
  Zr2 Zr 0.39488 0.39488 0.39488 1.00000
  Zr3 Zr 0.81536 0.39488 0.39488 1.00000
  Zr4 Zr 0.39488 0.39488 0.81536 1.00000
  Zr5 Zr 0.85901 0.85901 0.42298 1.00000
  Zr6 Zr 0.85901 0.42298 0.85901 1.00000
  Zr7 Zr 0.85901 0.85901 0.85901 1.00000
  Zr8 Zr 0.42298 0.85901 0.85901 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.25000 0.25000 0.25000 1.00000
  H1 H 0.75000 0.75000 0.75000 1.00000
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