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NdZrH6

Alexandria ALEX

Alex-ID: agm007363311 · Space group: P4_2/m (#84)

Basic Information

Formula
NdZrH6
Alex-ID
agm007363311
Elements
3
Sites
16
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
160.74
ų
Cell a
4.8115
Å
Cell b
4.8115
Å
Cell c
6.9435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZrH6
Nd
2.00 · 12.5%
Zr
2.00 · 12.5%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-0.4275
eV/atom
Corrected total energy
-72.3584
eV
Raw total energy
-72.3584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_154_spg131

Decomposition

Zr4H15 NdH3 ZrH2

Computed at

2024-02-09 02:53:11

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: agm007363311).

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 agm007363311
data_agm007363311
_cell_length_a     4.81150
_cell_length_b     4.81150
_cell_length_c     6.94345
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.74479
_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 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.75000 1.00000
  Zr2 Zr 0.50000 0.50000 0.25000 1.00000
  H1 H 0.14755 0.28248 0.25166 1.00000
  H2 H 0.85245 0.71752 0.25166 1.00000
  H3 H 0.71752 0.14755 0.75166 1.00000
  H4 H 0.28248 0.85245 0.75166 1.00000
  H5 H 0.85245 0.71752 0.74834 1.00000
  H6 H 0.14755 0.28248 0.74834 1.00000
  H7 H 0.28248 0.85245 0.24834 1.00000
  H8 H 0.71752 0.14755 0.24834 1.00000
  H9 H 0.53848 0.72308 0.50000 1.00000
  H10 H 0.46152 0.27692 0.50000 1.00000
  H11 H 0.27692 0.53848 0.00000 1.00000
  H12 H 0.72308 0.46152 0.00000 1.00000
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