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HEAS Data Platform · Materials Science Database

MgNi5H7

Alexandria ALEX

Alex-ID: agm006574435 · Space group: Cm (#8)

Basic Information

Formula
MgNi5H7
Alex-ID
agm006574435
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
95.07
ų
Cell a
4.8662
Å
Cell b
4.8662
Å
Cell c
4.7687
Å
α angle
78.83
°
β angle
78.83
°
γ angle
115.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNi5H7
Mg
1.00 · 7.7%
Ni
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.1186
eV/atom
Corrected total energy
-54.7342
eV
Raw total energy
-54.7341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_94_spg1

Decomposition

Mg(NiH)4 Mg(NiH3)2 NiH

Computed at

2024-02-29 03:31:10.380883

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: agm006574435).

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 agm006574435
data_agm006574435
_cell_length_a     4.86621
_cell_length_b     4.86621
_cell_length_c     4.76873
_cell_angle_alpha  78.82587
_cell_angle_beta   78.82587
_cell_angle_gamma  115.38833
_cell_volume       95.07448
_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
  Mg1 Mg 0.06332 0.06332 0.71751 1.00000
  Ni1 Ni 0.40688 0.72403 0.66343 1.00000
  Ni2 Ni 0.31209 0.91008 0.16692 1.00000
  Ni3 Ni 0.72403 0.40688 0.66343 1.00000
  Ni4 Ni 0.91008 0.31209 0.16692 1.00000
  Ni5 Ni 0.48300 0.48300 0.20057 1.00000
  H1 H 0.64256 0.64256 0.83634 1.00000
  H2 H 0.65932 0.65932 0.41328 1.00000
  H3 H 0.14650 0.69633 0.96828 1.00000
  H4 H 0.69633 0.14650 0.96828 1.00000
  H5 H 0.15682 0.15682 0.20450 1.00000
  H6 H 0.68392 0.11515 0.51526 1.00000
  H7 H 0.11515 0.68392 0.51526 1.00000
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