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Nd2ZrH8

Alexandria ALEX

Alex-ID: agm006397980 · Space group: C2/m (#12)

Basic Information

Formula
Nd2ZrH8
Alex-ID
agm006397980
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.56
ų
Cell a
6.2047
Å
Cell b
6.2047
Å
Cell c
3.8499
Å
α angle
77.65
°
β angle
77.65
°
γ angle
47.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ZrH8
Nd
2.00 · 18.2%
Zr
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.5650
eV/atom
Corrected total energy
-50.2255
eV
Raw total energy
-50.2255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0881
eV
DOS at Fermi level
3.3011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_148_spg12

Decomposition

NdH3 ZrH2

Computed at

2024-08-14 10:06:37.956580

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: agm006397980).

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 agm006397980
data_agm006397980
_cell_length_a     6.20468
_cell_length_b     6.20468
_cell_length_c     3.84986
_cell_angle_alpha  77.64551
_cell_angle_beta   77.64551
_cell_angle_gamma  47.68748
_cell_volume       106.55963
_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 0.66550 0.66550 0.31170 1.00000
  Nd2 Nd 0.33450 0.33450 0.68830 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.90185 0.39336 0.81085 1.00000
  H2 H 0.60664 0.09815 0.18915 1.00000
  H3 H 0.16993 0.16993 0.23052 1.00000
  H4 H 0.22016 0.77984 0.50000 1.00000
  H5 H 0.83007 0.83007 0.76948 1.00000
  H6 H 0.39336 0.90185 0.81085 1.00000
  H7 H 0.09815 0.60664 0.18915 1.00000
  H8 H 0.77984 0.22016 0.50000 1.00000
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