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NdZr2(ZnH4)3

Alexandria ALEX

Alex-ID: agm006554540 · Space group: P-1 (#2)

Basic Information

Formula
NdZr2(ZnH4)3
Alex-ID
agm006554540
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
173.66
ų
Cell a
5.1354
Å
Cell b
6.5251
Å
Cell c
6.8815
Å
α angle
77.18
°
β angle
123.58
°
γ angle
115.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZr2(ZnH4)3
Nd
1.00 · 5.6%
Zr
2.00 · 11.1%
Zn
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-0.2710
eV/atom
Corrected total energy
-69.4581
eV
Raw total energy
-69.4581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_762_spg2

Decomposition

NdZn12 NdH3 ZrH2 ZnH2

Computed at

2025-05-27 14:29:23

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: agm006554540).

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 agm006554540
data_agm006554540
_cell_length_a     5.13539
_cell_length_b     6.52508
_cell_length_c     6.88154
_cell_angle_alpha  77.18197
_cell_angle_beta   123.58156
_cell_angle_gamma  115.28848
_cell_volume       173.66452
_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 0.02779 0.02777 0.99999 1.00000
  Zr1 Zr 0.58484 0.45175 0.79098 1.00000
  Zr2 Zr 0.47065 0.60373 0.20900 1.00000
  Zn1 Zn 0.20577 0.73907 0.45113 1.00000
  Zn2 Zn 0.02770 0.02789 0.49982 1.00000
  Zn3 Zn 0.84986 0.31660 0.54893 1.00000
  H1 H 0.27265 0.48185 0.43743 1.00000
  H2 H 0.78227 0.62977 0.09943 1.00000
  H3 H 0.52106 0.29824 0.26690 1.00000
  H4 H 0.60378 0.89250 0.07837 1.00000
  H5 H 0.98974 0.35398 0.07138 1.00000
  H6 H 0.42442 0.86120 0.30207 1.00000
  H7 H 0.78287 0.57373 0.56258 1.00000
  H8 H 0.27320 0.42574 0.90054 1.00000
  H9 H 0.53458 0.75733 0.73311 1.00000
  H10 H 0.45176 0.16301 0.92162 1.00000
  H11 H 0.06582 0.70149 0.92868 1.00000
  H12 H 0.63124 0.19436 0.69799 1.00000
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