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NdBH6

Alexandria ALEX

Alex-ID: agm079396071 · Space group: Cm (#8)

Basic Information

Formula
NdBH6
Alex-ID
agm079396071
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
77.81
ų
Cell a
5.1854
Å
Cell b
4.0612
Å
Cell c
5.1853
Å
α angle
78.98
°
β angle
46.76
°
γ angle
79.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdBH6
Nd
1.00 · 12.5%
B
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-0.3737
eV/atom
Corrected total energy
-33.8776
eV
Raw total energy
-33.8776
eV

Electronic Structure

Indirect band gap
2.6963
eV
Direct band gap
3.1523
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1107_spg2

Decomposition

NdH3 Nd(BH4)3

Computed at

2025-06-25 17:49:49

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: agm079396071).

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 agm079396071
data_agm079396071
_cell_length_a     5.18540
_cell_length_b     4.06123
_cell_length_c     5.18529
_cell_angle_alpha  78.98039
_cell_angle_beta   46.75591
_cell_angle_gamma  79.02353
_cell_volume       77.80709
_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 0.68726 0.62878 0.43592 1.00000
  B1 B 0.94966 0.80808 0.69985 1.00000
  H1 H 0.70572 0.62573 0.93129 1.00000
  H2 H 0.05449 0.93617 0.80451 1.00000
  H3 H 0.83902 0.04309 0.60056 1.00000
  H4 H 0.18447 0.63514 0.44823 1.00000
  H5 H 0.59668 0.17030 0.34733 1.00000
  H6 H 0.23271 0.40270 0.98232 1.00000
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