Nd(BH4)3

Alexandria ALEX

Alex-ID: agm007308752 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula

Nd(BH4)3

Alex-ID

agm007308752

Elements

Sites

128

Space group

Pa-3 (#205)

Crystal system

cubic

Volume

1,392.67

Å³

Cell a

11.1667

Cell b

11.1669

Cell c

11.1686

α angle

89.81

β angle

89.86

γ angle

89.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd(BH4)3

8.00 · 6.3%

24.00 · 18.8%

96.00 · 75.0%

Energy & Stability

Energy above hull

0.0018

eV/atom

Formation energy

-0.3982

eV/atom

Corrected total energy

-560.4216

Raw total energy

-560.4216

Electronic Structure

Indirect band gap

4.6710

Direct band gap

4.6840

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_15_spg205

Decomposition

Nd(BH4)3

Computed at

2025-01-26 01:38:26

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: agm007308752).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007308752
data_agm007308752
_cell_length_a     11.16665
_cell_length_b     11.16688
_cell_length_c     11.16860
_cell_angle_alpha  89.80930
_cell_angle_beta   89.85955
_cell_angle_gamma  89.81587
_cell_volume       1392.66798
_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 0.28392 0.21596 0.28401 1.00000
  Nd2 Nd 0.28346 0.28320 0.78377 1.00000
  Nd3 Nd 0.21644 0.71605 0.28402 1.00000
  Nd4 Nd 0.21578 0.78355 0.78371 1.00000
  Nd5 Nd 0.71610 0.78428 0.71607 1.00000
  Nd6 Nd 0.71665 0.71661 0.21627 1.00000
  Nd7 Nd 0.78405 0.21661 0.21623 1.00000
  Nd8 Nd 0.78347 0.28374 0.71596 1.00000
  B1 B 0.68868 0.74813 0.96596 1.00000
  B2 B 0.18902 0.75286 0.03428 1.00000
  B3 B 0.18810 0.74663 0.53438 1.00000
  B4 B 0.75381 0.53455 0.68966 1.00000
  B5 B 0.53459 0.18876 0.25373 1.00000
  B6 B 0.75423 0.96621 0.18946 1.00000
  B7 B 0.31138 0.25322 0.03428 1.00000
  B8 B 0.25342 0.96546 0.31136 1.00000
  B9 B 0.31154 0.24549 0.53442 1.00000
  B10 B 0.74568 0.03477 0.68693 1.00000
  B11 B 0.68886 0.75305 0.46584 1.00000
  B12 B 0.74690 0.46618 0.18746 1.00000
  B13 B 0.53386 0.31159 0.75348 1.00000
  B14 B 0.24652 0.03371 0.81202 1.00000
  B15 B 0.46537 0.81079 0.74619 1.00000
  B16 B 0.81149 0.25492 0.46538 1.00000
  B17 B 0.96539 0.81250 0.75345 1.00000
  B18 B 0.24692 0.46547 0.31205 1.00000
  B19 B 0.96617 0.68833 0.25341 1.00000
  B20 B 0.46624 0.68879 0.24686 1.00000
  B21 B 0.03386 0.31054 0.74633 1.00000
  B22 B 0.25244 0.53368 0.81087 1.00000
  B23 B 0.03448 0.18883 0.24675 1.00000
  B24 B 0.81105 0.24555 0.96544 1.00000
  H1 H 0.10272 0.72718 0.46770 1.00000
  H2 H 0.69366 0.66503 0.89398 1.00000
  H3 H 0.84442 0.08049 0.67039 1.00000
  H4 H 0.92013 0.67151 0.15499 1.00000
  H5 H 0.08041 0.17220 0.34540 1.00000
  H6 H 0.21433 0.24920 0.48267 1.00000
  H7 H 0.15482 0.91945 0.32790 1.00000
  H8 H 0.89685 0.27473 0.53197 1.00000
  H9 H 0.39673 0.27357 0.96730 1.00000
  H10 H 0.19404 0.83577 0.10640 1.00000
  H11 H 0.34492 0.07973 0.82898 1.00000
  H12 H 0.60628 0.30679 0.83626 1.00000
  H13 H 0.07978 0.32718 0.84484 1.00000
  H14 H 0.65569 0.92041 0.17272 1.00000
  H15 H 0.65535 0.58111 0.67273 1.00000
  H16 H 0.28549 0.74932 0.48249 1.00000
  H17 H 0.01713 0.71499 0.75092 1.00000
  H18 H 0.33625 0.89265 0.30722 1.00000
  H19 H 0.67236 0.65464 0.41970 1.00000
  H20 H 0.98189 0.21349 0.74997 1.00000
  H21 H 0.51806 0.71385 0.75028 1.00000
  H22 H 0.46836 0.10313 0.27437 1.00000
  H23 H 0.03304 0.60282 0.27381 1.00000
  H24 H 0.10731 0.19287 0.16399 1.00000
  H25 H 0.66397 0.39396 0.19210 1.00000
  H26 H 0.21421 0.24926 0.98255 1.00000
  H27 H 0.25100 0.51766 0.21484 1.00000
  H28 H 0.24846 0.48171 0.71389 1.00000
  H29 H 0.67117 0.84638 0.91900 1.00000
  H30 H 0.69311 0.83600 0.39316 1.00000
  H31 H 0.78582 0.75227 0.01775 1.00000
  H32 H 0.17161 0.84526 0.58033 1.00000
  H33 H 0.77443 0.46848 0.60391 1.00000
  H34 H 0.39299 0.80584 0.66344 1.00000
  H35 H 0.78596 0.74939 0.51778 1.00000
  H36 H 0.10671 0.30606 0.66361 1.00000
  H37 H 0.82811 0.34402 0.91896 1.00000
  H38 H 0.80617 0.16292 0.89299 1.00000
  H39 H 0.77467 0.03289 0.10384 1.00000
  H40 H 0.41975 0.67132 0.34529 1.00000
  H41 H 0.39700 0.22494 0.46761 1.00000
  H42 H 0.71410 0.25242 0.51727 1.00000
  H43 H 0.74988 0.48189 0.78662 1.00000
  H44 H 0.34525 0.41868 0.32913 1.00000
  H45 H 0.30647 0.33608 0.10654 1.00000
  H46 H 0.28595 0.74858 0.98165 1.00000
  H47 H 0.27268 0.46688 0.89645 1.00000
  H48 H 0.72660 0.53349 0.10230 1.00000
  H49 H 0.96720 0.39621 0.72592 1.00000
  H50 H 0.98231 0.28609 0.24958 1.00000
  H51 H 0.16364 0.10649 0.80781 1.00000
  H52 H 0.60320 0.77309 0.53255 1.00000
  H53 H 0.80776 0.33743 0.39220 1.00000
  H54 H 0.22622 0.96662 0.89734 1.00000
  H55 H 0.83692 0.89326 0.19396 1.00000
  H56 H 0.32894 0.15483 0.08092 1.00000
  H57 H 0.46670 0.39679 0.77396 1.00000
  H58 H 0.03224 0.89770 0.77294 1.00000
  H59 H 0.89667 0.22477 0.03172 1.00000
  H60 H 0.48210 0.28582 0.24966 1.00000
  H61 H 0.82805 0.15609 0.41986 1.00000
  H62 H 0.33541 0.60581 0.80578 1.00000
  H63 H 0.60698 0.19352 0.33649 1.00000
  H64 H 0.15410 0.58047 0.82816 1.00000
  H65 H 0.27312 0.03175 0.39696 1.00000
  H66 H 0.25033 0.98222 0.71474 1.00000
  H67 H 0.74823 0.98312 0.78447 1.00000
  H68 H 0.89251 0.80910 0.83619 1.00000
  H69 H 0.53323 0.60342 0.22650 1.00000
  H70 H 0.25043 0.01776 0.21419 1.00000
  H71 H 0.71399 0.24961 0.01787 1.00000
  H72 H 0.32843 0.34400 0.58022 1.00000
  H73 H 0.84525 0.41951 0.16989 1.00000
  H74 H 0.89340 0.69270 0.33622 1.00000
  H75 H 0.53144 0.89654 0.72551 1.00000
  H76 H 0.39386 0.69367 0.16404 1.00000
  H77 H 0.58114 0.17176 0.15533 1.00000
  H78 H 0.48238 0.21432 0.74957 1.00000
  H79 H 0.22659 0.53203 0.39747 1.00000
  H80 H 0.01795 0.78548 0.24960 1.00000
  H81 H 0.75063 0.01811 0.28653 1.00000
  H82 H 0.16398 0.39332 0.30759 1.00000
  H83 H 0.10325 0.77334 0.96809 1.00000
  H84 H 0.51797 0.78593 0.25067 1.00000
  H85 H 0.17209 0.65456 0.08116 1.00000
  H86 H 0.83651 0.60692 0.69456 1.00000
  H87 H 0.66300 0.10778 0.69023 1.00000
  H88 H 0.75089 0.51758 0.28476 1.00000
  H89 H 0.60328 0.72801 0.03294 1.00000
  H90 H 0.30723 0.16281 0.60740 1.00000
  H91 H 0.91953 0.82905 0.65475 1.00000
  H92 H 0.58028 0.32929 0.65505 1.00000
  H93 H 0.96804 0.10336 0.22704 1.00000
  H94 H 0.41881 0.82774 0.84459 1.00000
  H95 H 0.19174 0.66380 0.60724 1.00000
  H96 H 0.72610 0.96789 0.60179 1.00000

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