Navigation

HEAS Data Platform · Materials Science Database

NdZn3H8

Alexandria ALEX

Alex-ID: agm007271899 · Space group: P-1 (#2)

Basic Information

Formula
NdZn3H8
Alex-ID
agm007271899
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.38
ų
Cell a
4.1018
Å
Cell b
4.4570
Å
Cell c
8.2574
Å
α angle
81.99
°
β angle
73.38
°
γ angle
63.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZn3H8
Nd
1.00 · 8.3%
Zn
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2026
eV/atom
Formation energy
-0.0417
eV/atom
Corrected total energy
-35.0249
eV
Raw total energy
-35.0249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_220_spg8

Decomposition

NdZn12 ZnH2 NdH3

Computed at

2024-02-09 12:40:07

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: agm007271899).

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 agm007271899
data_agm007271899
_cell_length_a     4.10180
_cell_length_b     4.45698
_cell_length_c     8.25740
_cell_angle_alpha  81.99026
_cell_angle_beta   73.37646
_cell_angle_gamma  63.44675
_cell_volume       129.38004
_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 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.90685 0.37597 0.24563 1.00000
  Zn3 Zn 0.09315 0.62403 0.75437 1.00000
  H1 H 0.14179 0.23885 0.77889 1.00000
  H2 H 0.75613 0.88894 0.91556 1.00000
  H3 H 0.47084 0.68600 0.75686 1.00000
  H4 H 0.85821 0.76115 0.22111 1.00000
  H5 H 0.24387 0.11106 0.08444 1.00000
  H6 H 0.52916 0.31400 0.24314 1.00000
  H7 H 0.86703 0.31736 0.46571 1.00000
  H8 H 0.13297 0.68264 0.53429 1.00000
Get direct link