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NdH4

Alexandria ALEX

Alex-ID: agm006199348 · Space group: Cm (#8)

Basic Information

Formula
NdH4
Alex-ID
agm006199348
Elements
2
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
122.77
ų
Cell a
5.5033
Å
Cell b
6.6822
Å
Cell c
7.4377
Å
α angle
127.04
°
β angle
56.22
°
γ angle
145.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdH4
H
8.00 · 80.0%
Nd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.4019
eV/atom
Corrected total energy
-39.4812
eV
Raw total energy
-39.4812
eV

Electronic Structure

Indirect band gap
2.1927
eV
Direct band gap
2.5301
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_689_spg2

Decomposition

NdH3 H2

Computed at

2023-10-14 09:11:19

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: agm006199348).

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 agm006199348
data_agm006199348
_cell_length_a     5.50328
_cell_length_b     6.68222
_cell_length_c     7.43769
_cell_angle_alpha  127.03631
_cell_angle_beta   56.22404
_cell_angle_gamma  145.43988
_cell_volume       122.76549
_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
  H1 H 0.05657 0.62235 0.07995 1.00000
  H2 H 0.88964 0.05599 0.94737 1.00000
  H3 H 0.17641 0.38922 0.61319 1.00000
  H4 H 0.15492 0.19212 0.21986 1.00000
  H5 H 0.43459 0.86445 0.56445 1.00000
  H6 H 0.64806 0.23213 0.29961 1.00000
  H7 H 0.73683 0.54244 0.92003 1.00000
  H8 H 0.26289 0.43132 0.69813 1.00000
  Nd1 Nd 0.47566 0.03966 0.91474 1.00000
  Nd2 Nd 0.39682 0.68771 0.21083 1.00000
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