Navigation

HEAS Data Platform · Materials Science Database

Nd4H8O

Alexandria ALEX

Alex-ID: agm097993294 · Space group: Amm2 (#38)

Basic Information

Formula
Nd4H8O
Alex-ID
agm097993294
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
167.02
ų
Cell a
3.8590
Å
Cell b
7.7743
Å
Cell c
6.7900
Å
α angle
124.92
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4H8O
Nd
4.00 · 30.8%
H
8.00 · 61.5%
O
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-1.0629
eV/atom
Corrected total energy
-63.7836
eV
Raw total energy
-63.0813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
3.6024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1577_spg8

Decomposition

Nd4H9 NdHO NdH3

Computed at

2025-06-16 01:43:12

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: agm097993294).

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 agm097993294
data_agm097993294
_cell_length_a     3.85901
_cell_length_b     7.77432
_cell_length_c     6.78998
_cell_angle_alpha  124.92391
_cell_angle_beta   90.00455
_cell_angle_gamma  89.99127
_cell_volume       167.02258
_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 0.73077 0.94959 0.97622 1.00000
  Nd2 Nd 0.73080 0.44447 0.96584 1.00000
  Nd3 Nd 0.23068 0.44348 0.45389 1.00000
  Nd4 Nd 0.23089 0.93335 0.45396 1.00000
  H1 H 0.73087 0.81145 0.20070 1.00000
  H2 H 0.73065 0.31235 0.20058 1.00000
  H3 H 0.73064 0.55807 0.71080 1.00000
  H4 H 0.73076 0.68495 0.44683 1.00000
  H5 H 0.23082 0.32069 0.71825 1.00000
  H6 H 0.23080 0.55802 0.19306 1.00000
  H7 H 0.23071 0.82716 0.73123 1.00000
  H8 H 0.73088 0.07578 0.71080 1.00000
  O1 O 0.23071 0.08064 0.23785 1.00000
Get direct link