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Nd(BH4)3

Alexandria ALEX

Alex-ID: agm076080652 · Space group: Cm (#8)

Basic Information

Formula
Nd(BH4)3
Alex-ID
agm076080652
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
143.28
ų
Cell a
6.5920
Å
Cell b
6.5920
Å
Cell c
7.1327
Å
α angle
69.11
°
β angle
110.89
°
γ angle
52.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(BH4)3
Nd
1.00 · 6.3%
B
3.00 · 18.8%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.3639
eV/atom
Corrected total energy
-69.5036
eV
Raw total energy
-69.5036
eV

Electronic Structure

Indirect band gap
4.2917
eV
Direct band gap
4.4374
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_1043_spg8

Decomposition

Nd(BH4)3

Computed at

2025-05-28 23:38:35

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: agm076080652).

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 agm076080652
data_agm076080652
_cell_length_a     6.59203
_cell_length_b     6.59203
_cell_length_c     7.13269
_cell_angle_alpha  69.11030
_cell_angle_beta   110.88970
_cell_angle_gamma  52.17483
_cell_volume       143.28076
_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 0.14794 0.85206 0.99320 1.00000
  B1 B 0.81511 0.48841 0.50235 1.00000
  B2 B 0.51159 0.18489 0.50235 1.00000
  B3 B 0.64175 0.35825 0.99434 1.00000
  H1 H 0.56558 0.61762 0.48709 1.00000
  H2 H 0.65672 0.77478 0.27657 1.00000
  H3 H 0.91815 0.26208 0.49514 1.00000
  H4 H 0.11528 0.28730 0.75816 1.00000
  H5 H 0.38238 0.43442 0.48709 1.00000
  H6 H 0.73792 0.08185 0.49514 1.00000
  H7 H 0.22522 0.34328 0.27657 1.00000
  H8 H 0.71270 0.88472 0.75816 1.00000
  H9 H 0.50751 0.49249 0.74743 1.00000
  H10 H 0.44211 0.38238 0.99559 1.00000
  H11 H 0.61762 0.55789 0.99559 1.00000
  H12 H 0.00065 0.99935 0.24027 1.00000
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