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Nd6Zn2H

Alexandria ALEX

Alex-ID: agm097202000 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd6Zn2H
Alex-ID
agm097202000
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
236.44
ų
Cell a
4.9056
Å
Cell b
4.9056
Å
Cell c
9.8254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Zn2H
Nd
6.00 · 66.7%
Zn
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
-0.1150
eV/atom
Corrected total energy
-35.4650
eV
Raw total energy
-35.4650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5576
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Nd2Zn Nd NdH2

Computed at

2025-04-07 00:07:39

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: agm097202000).

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 agm097202000
data_agm097202000
_cell_length_a     4.90556
_cell_length_b     4.90556
_cell_length_c     9.82541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.44378
_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 0.50000 0.50000 0.74303 1.00000
  Nd2 Nd 0.50000 0.50000 0.25697 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.50000 1.00000
  Nd5 Nd 0.50000 0.00000 0.00000 1.00000
  Nd6 Nd 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.75012 1.00000
  Zn2 Zn 0.00000 0.00000 0.24988 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
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