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HEAS Data Platform · Materials Science Database

Li3Mg5Ni(BH4)15

Alexandria ALEX

Alex-ID: agm006318062 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Li3Mg5Ni(BH4)15
Alex-ID
agm006318062
Elements
5
Sites
168
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
1,792.57
ų
Cell a
15.1251
Å
Cell b
15.1251
Å
Cell c
8.5931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mg5Ni(BH4)15
Li
6.00 · 3.6%
Mg
10.00 · 6.0%
Ni
2.00 · 1.2%
B
30.00 · 17.9%
H
120.00 · 71.4%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.2865
eV/atom
Corrected total energy
-676.2128
eV
Raw total energy
-676.2127
eV

Electronic Structure

Indirect band gap
0.9486
eV
Direct band gap
0.9489
eV
DOS at Fermi level
-0.2573
Total magnetisation
-0.1384
μB

Additional Information

Prototype ID

AB3C5D15E60_0_spg63

Decomposition

Ni5B2 LiBH4 Mg(BH4)2 Li(BH)6 BH9

Computed at

2024-10-29 21:46:10.000169

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: agm006318062).

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 agm006318062
data_agm006318062
_cell_length_a     15.12514
_cell_length_b     15.12514
_cell_length_c     8.59308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.23633
_cell_volume       1792.57026
_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
  Li1 Li 0.92256 0.54830 0.25000 1.00000
  Li2 Li 0.45170 0.07744 0.75000 1.00000
  Li3 Li 0.07744 0.45170 0.75000 1.00000
  Li4 Li 0.54830 0.92256 0.25000 1.00000
  Li5 Li 0.52199 0.52199 0.25000 1.00000
  Li6 Li 0.47801 0.47801 0.75000 1.00000
  Mg1 Mg 0.13584 0.78713 0.75000 1.00000
  Mg2 Mg 0.21287 0.86416 0.25000 1.00000
  Mg3 Mg 0.86416 0.21287 0.25000 1.00000
  Mg4 Mg 0.78713 0.13584 0.75000 1.00000
  Mg5 Mg 0.79916 0.79916 0.25000 1.00000
  Mg6 Mg 0.20084 0.20084 0.75000 1.00000
  Mg7 Mg 0.79529 0.52591 0.75000 1.00000
  Mg8 Mg 0.47409 0.20471 0.25000 1.00000
  Mg9 Mg 0.20471 0.47409 0.25000 1.00000
  Mg10 Mg 0.52591 0.79529 0.75000 1.00000
  Ni1 Ni 0.88903 0.88903 0.75000 1.00000
  Ni2 Ni 0.11097 0.11097 0.25000 1.00000
  B1 B 0.66092 0.66092 0.25000 1.00000
  B2 B 0.33908 0.33908 0.75000 1.00000
  B3 B 0.84591 0.84591 0.99425 1.00000
  B4 B 0.15409 0.15409 0.00575 1.00000
  B5 B 0.84591 0.84591 0.50575 1.00000
  B6 B 0.15409 0.15409 0.49425 1.00000
  B7 B 0.11785 0.62925 0.75000 1.00000
  B8 B 0.37075 0.88215 0.25000 1.00000
  B9 B 0.88215 0.37075 0.25000 1.00000
  B10 B 0.62925 0.11785 0.75000 1.00000
  B11 B 0.28129 0.92611 0.75000 1.00000
  B12 B 0.07389 0.71871 0.25000 1.00000
  B13 B 0.71871 0.07389 0.25000 1.00000
  B14 B 0.92611 0.28129 0.75000 1.00000
  B15 B 0.01820 0.85423 0.75000 1.00000
  B16 B 0.14577 0.98180 0.25000 1.00000
  B17 B 0.98180 0.14577 0.25000 1.00000
  B18 B 0.85423 0.01820 0.75000 1.00000
  B19 B 0.63009 0.48399 0.75000 1.00000
  B20 B 0.51601 0.36991 0.25000 1.00000
  B21 B 0.36991 0.51601 0.25000 1.00000
  B22 B 0.48399 0.63009 0.75000 1.00000
  B23 B 0.86963 0.55390 0.99203 1.00000
  B24 B 0.44610 0.13037 0.00797 1.00000
  B25 B 0.86963 0.55390 0.50797 1.00000
  B26 B 0.44610 0.13037 0.49203 1.00000
  B27 B 0.13037 0.44610 0.00797 1.00000
  B28 B 0.55390 0.86963 0.99203 1.00000
  B29 B 0.13037 0.44610 0.49203 1.00000
  B30 B 0.55390 0.86963 0.50797 1.00000
  H1 H 0.62256 0.62256 0.37088 1.00000
  H2 H 0.37744 0.37744 0.62912 1.00000
  H3 H 0.62256 0.62256 0.12912 1.00000
  H4 H 0.37744 0.37744 0.87088 1.00000
  H5 H 0.66006 0.74291 0.25000 1.00000
  H6 H 0.25709 0.33994 0.75000 1.00000
  H7 H 0.33994 0.25709 0.75000 1.00000
  H8 H 0.74291 0.66006 0.25000 1.00000
  H9 H 0.78333 0.78333 0.91962 1.00000
  H10 H 0.21667 0.21667 0.08038 1.00000
  H11 H 0.78333 0.78333 0.58038 1.00000
  H12 H 0.21667 0.21667 0.41962 1.00000
  H13 H 0.91687 0.91687 0.93014 1.00000
  H14 H 0.08313 0.08313 0.06986 1.00000
  H15 H 0.91687 0.91687 0.56986 1.00000
  H16 H 0.08313 0.08313 0.43014 1.00000
  H17 H 0.89206 0.81016 0.07129 1.00000
  H18 H 0.18984 0.10794 0.92871 1.00000
  H19 H 0.89206 0.81016 0.42871 1.00000
  H20 H 0.18984 0.10794 0.57129 1.00000
  H21 H 0.10794 0.18984 0.92871 1.00000
  H22 H 0.81016 0.89206 0.07129 1.00000
  H23 H 0.10794 0.18984 0.57129 1.00000
  H24 H 0.81016 0.89206 0.42871 1.00000
  H25 H 0.92497 0.80343 0.75000 1.00000
  H26 H 0.19657 0.07503 0.25000 1.00000
  H27 H 0.07503 0.19657 0.25000 1.00000
  H28 H 0.80343 0.92497 0.75000 1.00000
  H29 H 0.28264 0.00693 0.75000 1.00000
  H30 H 0.99307 0.71736 0.25000 1.00000
  H31 H 0.71736 0.99307 0.25000 1.00000
  H32 H 0.00693 0.28264 0.75000 1.00000
  H33 H 0.18609 0.60700 0.75000 1.00000
  H34 H 0.39300 0.81391 0.25000 1.00000
  H35 H 0.81391 0.39300 0.25000 1.00000
  H36 H 0.60700 0.18609 0.75000 1.00000
  H37 H 0.03750 0.56340 0.75000 1.00000
  H38 H 0.43660 0.96250 0.25000 1.00000
  H39 H 0.96250 0.43660 0.25000 1.00000
  H40 H 0.56340 0.03750 0.75000 1.00000
  H41 H 0.35967 0.92170 0.75000 1.00000
  H42 H 0.07830 0.64033 0.25000 1.00000
  H43 H 0.64033 0.07830 0.25000 1.00000
  H44 H 0.92170 0.35967 0.75000 1.00000
  H45 H 0.05424 0.94189 0.75000 1.00000
  H46 H 0.05811 0.94576 0.25000 1.00000
  H47 H 0.94576 0.05811 0.25000 1.00000
  H48 H 0.94189 0.05424 0.75000 1.00000
  H49 H 0.03843 0.82324 0.62877 1.00000
  H50 H 0.17676 0.96157 0.37123 1.00000
  H51 H 0.03843 0.82324 0.87123 1.00000
  H52 H 0.17676 0.96157 0.12877 1.00000
  H53 H 0.96157 0.17676 0.37123 1.00000
  H54 H 0.82324 0.03843 0.62877 1.00000
  H55 H 0.96157 0.17676 0.12877 1.00000
  H56 H 0.82324 0.03843 0.87123 1.00000
  H57 H 0.23842 0.88448 0.87129 1.00000
  H58 H 0.11552 0.76158 0.12871 1.00000
  H59 H 0.23842 0.88448 0.62871 1.00000
  H60 H 0.11552 0.76158 0.37129 1.00000
  H61 H 0.76158 0.11552 0.12871 1.00000
  H62 H 0.88448 0.23842 0.87129 1.00000
  H63 H 0.76158 0.11552 0.37129 1.00000
  H64 H 0.88448 0.23842 0.62871 1.00000
  H65 H 0.12336 0.67619 0.62790 1.00000
  H66 H 0.32381 0.87664 0.37210 1.00000
  H67 H 0.12336 0.67619 0.87210 1.00000
  H68 H 0.32381 0.87664 0.12790 1.00000
  H69 H 0.87664 0.32381 0.37210 1.00000
  H70 H 0.67619 0.12336 0.62790 1.00000
  H71 H 0.87664 0.32381 0.12790 1.00000
  H72 H 0.67619 0.12336 0.87210 1.00000
  H73 H 0.58425 0.47260 0.62975 1.00000
  H74 H 0.52740 0.41575 0.37025 1.00000
  H75 H 0.58425 0.47260 0.87025 1.00000
  H76 H 0.52740 0.41575 0.12975 1.00000
  H77 H 0.41575 0.52740 0.37025 1.00000
  H78 H 0.47260 0.58425 0.62975 1.00000
  H79 H 0.41575 0.52740 0.12975 1.00000
  H80 H 0.47260 0.58425 0.87025 1.00000
  H81 H 0.66423 0.42225 0.75000 1.00000
  H82 H 0.57775 0.33577 0.25000 1.00000
  H83 H 0.33577 0.57775 0.25000 1.00000
  H84 H 0.42225 0.66423 0.75000 1.00000
  H85 H 0.69134 0.56952 0.75000 1.00000
  H86 H 0.43048 0.30866 0.25000 1.00000
  H87 H 0.30866 0.43048 0.25000 1.00000
  H88 H 0.56952 0.69134 0.75000 1.00000
  H89 H 0.81816 0.55249 0.10167 1.00000
  H90 H 0.44751 0.18184 0.89833 1.00000
  H91 H 0.81816 0.55249 0.39833 1.00000
  H92 H 0.44751 0.18184 0.60167 1.00000
  H93 H 0.18184 0.44751 0.89833 1.00000
  H94 H 0.55249 0.81816 0.10167 1.00000
  H95 H 0.18184 0.44751 0.60167 1.00000
  H96 H 0.55249 0.81816 0.39833 1.00000
  H97 H 0.95239 0.56747 0.02263 1.00000
  H98 H 0.43253 0.04761 0.97737 1.00000
  H99 H 0.95239 0.56747 0.47737 1.00000
  H100 H 0.43253 0.04761 0.52263 1.00000
  H101 H 0.04761 0.43253 0.97737 1.00000
  H102 H 0.56747 0.95239 0.02263 1.00000
  H103 H 0.04761 0.43253 0.52263 1.00000
  H104 H 0.56747 0.95239 0.47737 1.00000
  H105 H 0.87460 0.62163 0.90539 1.00000
  H106 H 0.37837 0.12540 0.09461 1.00000
  H107 H 0.87460 0.62163 0.59461 1.00000
  H108 H 0.37837 0.12540 0.40539 1.00000
  H109 H 0.12540 0.37837 0.09461 1.00000
  H110 H 0.62163 0.87460 0.90539 1.00000
  H111 H 0.12540 0.37837 0.40539 1.00000
  H112 H 0.62163 0.87460 0.59461 1.00000
  H113 H 0.83303 0.47262 0.57092 1.00000
  H114 H 0.52738 0.16697 0.42908 1.00000
  H115 H 0.83303 0.47262 0.92908 1.00000
  H116 H 0.52738 0.16697 0.07092 1.00000
  H117 H 0.16697 0.52738 0.42908 1.00000
  H118 H 0.47262 0.83303 0.57092 1.00000
  H119 H 0.16697 0.52738 0.07092 1.00000
  H120 H 0.47262 0.83303 0.92908 1.00000
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