Nd(NiH4)3

Alexandria ALEX

Alex-ID: agm007308113 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Nd(NiH4)3

Alex-ID

agm007308113

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

243.76

Å³

Cell a

5.4767

Cell b

5.0538

Cell c

8.8238

α angle

89.34

β angle

89.86

γ angle

86.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd(NiH4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.1661

eV/atom

Formation energy

-0.1195

eV/atom

Corrected total energy

-125.8252

Raw total energy

-125.8252

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0229

DOS at Fermi level

5.9586

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_378_spg1

Decomposition

NiH4 Nd(NiH3)2 H2

Computed at

2024-02-08 10:20:42

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: agm007308113).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007308113
data_agm007308113
_cell_length_a     5.47671
_cell_length_b     5.05381
_cell_length_c     8.82379
_cell_angle_alpha  89.33542
_cell_angle_beta   89.86169
_cell_angle_gamma  86.53740
_cell_volume       243.76439
_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 0.86982 0.70636 0.19067 1.00000
  Nd2 Nd 0.15270 0.37140 0.71097 1.00000
  Ni1 Ni 0.34791 0.99922 0.12726 1.00000
  Ni2 Ni 0.67165 0.17781 0.40238 1.00000
  Ni3 Ni 0.97292 0.84241 0.52938 1.00000
  Ni4 Ni 0.65493 0.16116 0.92391 1.00000
  Ni5 Ni 0.34062 0.49433 0.03285 1.00000
  Ni6 Ni 0.53086 0.89714 0.63220 1.00000
  H1 H 0.79463 0.34318 0.82044 1.00000
  H2 H 0.45425 0.14842 0.52738 1.00000
  H3 H 0.03155 0.55935 0.47049 1.00000
  H4 H 0.08268 0.00046 0.03469 1.00000
  H5 H 0.53636 0.03276 0.26707 1.00000
  H6 H 0.91929 0.02796 0.97651 1.00000
  H7 H 0.24371 0.30740 0.16962 1.00000
  H8 H 0.50356 0.43940 0.35407 1.00000
  H9 H 0.12578 0.90650 0.37961 1.00000
  H10 H 0.90509 0.15944 0.52868 1.00000
  H11 H 0.23148 0.86125 0.62308 1.00000
  H12 H 0.85211 0.22899 0.27182 1.00000
  H13 H 0.07677 0.54586 0.96538 1.00000
  H14 H 0.35718 0.20318 0.95870 1.00000
  H15 H 0.50440 0.08379 0.77535 1.00000
  H16 H 0.58064 0.89804 0.01059 1.00000
  H17 H 0.63017 0.40919 0.04743 1.00000
  H18 H 0.19799 0.96676 0.28284 1.00000
  H19 H 0.68885 0.85305 0.46129 1.00000
  H20 H 0.35844 0.69060 0.17373 1.00000
  H21 H 0.57873 0.49246 0.43234 1.00000
  H22 H 0.43013 0.60045 0.86355 1.00000
  H23 H 0.81377 0.76759 0.67937 1.00000
  H24 H 0.47439 0.67663 0.76281 1.00000

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