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Zr8Al3Ni3H

Alexandria ALEX

Alex-ID: agm006744880 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Zr8Al3Ni3H
Alex-ID
agm006744880
Elements
4
Sites
15
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
279.30
ų
Cell a
6.5367
Å
Cell b
6.5367
Å
Cell c
6.5367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8Al3Ni3H
Zr
8.00 · 53.3%
Al
3.00 · 20.0%
Ni
3.00 · 20.0%
H
1.00 · 6.7%

Energy & Stability

Energy above hull
0.3587
eV/atom
Formation energy
-0.1131
eV/atom
Corrected total energy
-101.9103
eV
Raw total energy
-101.9103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7685
Total magnetisation
2.5766
μB

Additional Information

Prototype ID

AB3C3D8_32_spg166

Decomposition

Zr2Ni Zr3Al Zr2AlH ZrAlNi

Computed at

2024-06-24 12:08:25.079875

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: agm006744880).

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 agm006744880
data_agm006744880
_cell_length_a     6.53666
_cell_length_b     6.53666
_cell_length_c     6.53666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.29808
_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 0.24227 0.24227 0.24227 1.00000
  Zr2 Zr 0.75773 0.75773 0.75773 1.00000
  Zr3 Zr 0.75773 0.75773 0.24227 1.00000
  Zr4 Zr 0.24227 0.24227 0.75773 1.00000
  Zr5 Zr 0.75773 0.24227 0.75773 1.00000
  Zr6 Zr 0.24227 0.75773 0.24227 1.00000
  Zr7 Zr 0.24227 0.75773 0.75773 1.00000
  Zr8 Zr 0.75773 0.24227 0.24227 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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