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NdAl2ZnH6

Alexandria ALEX

Alex-ID: agm007998161 · Space group: C2/c (#15)

Basic Information

Formula
NdAl2ZnH6
Alex-ID
agm007998161
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
222.16
ų
Cell a
7.6533
Å
Cell b
7.6533
Å
Cell c
4.1972
Å
α angle
79.58
°
β angle
79.58
°
γ angle
108.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl2ZnH6
Nd
2.00 · 10.0%
Al
4.00 · 20.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
-0.1727
eV/atom
Corrected total energy
-69.4135
eV
Raw total energy
-69.4135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0696
eV
DOS at Fermi level
3.0779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_573_spg15

Decomposition

Al6Zn Al3Zn4 NdAlH6

Computed at

2024-03-05 13:30:45.243127

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: agm007998161).

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 agm007998161
data_agm007998161
_cell_length_a     7.65335
_cell_length_b     7.65335
_cell_length_c     4.19718
_cell_angle_alpha  79.57592
_cell_angle_beta   79.57592
_cell_angle_gamma  108.19174
_cell_volume       222.16199
_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
  Nd1 Nd 0.71772 0.28228 0.25000 1.00000
  Nd2 Nd 0.28228 0.71772 0.75000 1.00000
  Al1 Al 0.32263 0.16275 0.77111 1.00000
  Al2 Al 0.83725 0.67737 0.72889 1.00000
  Al3 Al 0.67737 0.83725 0.22889 1.00000
  Al4 Al 0.16275 0.32263 0.27111 1.00000
  Zn1 Zn 0.06324 0.93676 0.25000 1.00000
  Zn2 Zn 0.93676 0.06324 0.75000 1.00000
  H1 H 0.03362 0.38018 0.00182 1.00000
  H2 H 0.61982 0.96638 0.49818 1.00000
  H3 H 0.96638 0.61982 0.99818 1.00000
  H4 H 0.38018 0.03362 0.50182 1.00000
  H5 H 0.33998 0.40851 0.91631 1.00000
  H6 H 0.59149 0.66002 0.58369 1.00000
  H7 H 0.66002 0.59149 0.08369 1.00000
  H8 H 0.40851 0.33998 0.41631 1.00000
  H9 H 0.19981 0.54722 0.34118 1.00000
  H10 H 0.45278 0.80019 0.15882 1.00000
  H11 H 0.80019 0.45278 0.65882 1.00000
  H12 H 0.54722 0.19981 0.84118 1.00000
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