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Zr12Zn4H

Alexandria ALEX

Alex-ID: agm099458424 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr12Zn4H
Alex-ID
agm099458424
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
333.47
ų
Cell a
8.7331
Å
Cell b
8.7331
Å
Cell c
4.3725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr12Zn4H
Zr
12.00 · 70.6%
Zn
4.00 · 23.5%
H
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.1696
eV/atom
Corrected total energy
-113.8131
eV
Raw total energy
-113.8131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

ZrZn Zr ZrH2

Computed at

2025-04-16 06:10:55

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: agm099458424).

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 agm099458424
data_agm099458424
_cell_length_a     8.73305
_cell_length_b     8.73305
_cell_length_c     4.37248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.47225
_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 0.50000 0.24821 0.50000 1.00000
  Zr2 Zr 0.00000 0.25014 0.50000 1.00000
  Zr3 Zr 0.50000 0.75179 0.50000 1.00000
  Zr4 Zr 0.00000 0.74986 0.50000 1.00000
  Zr5 Zr 0.24821 0.50000 0.50000 1.00000
  Zr6 Zr 0.75179 0.50000 0.50000 1.00000
  Zr7 Zr 0.25014 0.00000 0.50000 1.00000
  Zr8 Zr 0.74986 0.00000 0.50000 1.00000
  Zr9 Zr 0.50000 0.50000 0.00000 1.00000
  Zr10 Zr 0.00000 0.50000 0.00000 1.00000
  Zr11 Zr 0.50000 0.00000 0.00000 1.00000
  Zr12 Zr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.24995 0.24995 0.00000 1.00000
  Zn2 Zn 0.75005 0.24995 0.00000 1.00000
  Zn3 Zn 0.24995 0.75005 0.00000 1.00000
  Zn4 Zn 0.75005 0.75005 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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