Navigation

HEAS Data Platform · Materials Science Database

Nd4H8S

Alexandria ALEX

Alex-ID: agm097510366 · Space group: P-1 (#2)

Basic Information

Formula
Nd4H8S
Alex-ID
agm097510366
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
178.01
ų
Cell a
3.9690
Å
Cell b
6.8473
Å
Cell c
7.7381
Å
α angle
117.51
°
β angle
106.33
°
γ angle
87.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4H8S
Nd
4.00 · 30.8%
H
8.00 · 61.5%
S
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-0.8832
eV/atom
Corrected total energy
-60.6162
eV
Raw total energy
-59.9528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0995
eV
DOS at Fermi level
2.6709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_352_spg2

Decomposition

Nd2H4S NdH2

Computed at

2025-06-16 01:46:00

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: agm097510366).

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 agm097510366
data_agm097510366
_cell_length_a     3.96900
_cell_length_b     6.84727
_cell_length_c     7.73814
_cell_angle_alpha  117.50603
_cell_angle_beta   106.32725
_cell_angle_gamma  87.68144
_cell_volume       178.01438
_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 0.87998 0.84519 0.90000 1.00000
  Nd2 Nd 0.64786 0.93599 0.40788 1.00000
  Nd3 Nd 0.35214 0.37171 0.89981 1.00000
  Nd4 Nd 0.12000 0.46250 0.40768 1.00000
  H1 H 0.18583 0.19051 0.52907 1.00000
  H2 H 0.81418 0.11716 0.77860 1.00000
  H3 H 0.19074 0.82553 0.48385 1.00000
  H4 H 0.30616 0.64273 0.76203 1.00000
  H5 H 0.74502 0.58194 0.20874 1.00000
  H6 H 0.80929 0.48218 0.82389 1.00000
  H7 H 0.25496 0.72576 0.09896 1.00000
  H8 H 0.69383 0.66496 0.54565 1.00000
  S1 S 0.49999 0.15383 0.15383 1.00000
Get direct link