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HfMg(NiH4)2

Alexandria ALEX

Alex-ID: agm007487643 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
HfMg(NiH4)2
Alex-ID
agm007487643
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
91.37
ų
Cell a
4.4222
Å
Cell b
4.1314
Å
Cell c
6.1114
Å
α angle
74.15
°
β angle
60.69
°
γ angle
71.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMg(NiH4)2
Hf
1.00 · 8.3%
Mg
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
-0.2022
eV/atom
Corrected total energy
-51.4603
eV
Raw total energy
-51.4603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0792
eV
DOS at Fermi level
1.7834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Mg2NiH4 MgH6 Mg(NiH3)2 HfNiH3

Computed at

2025-05-27 07:59:49

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: agm007487643).

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 agm007487643
data_agm007487643
_cell_length_a     4.42218
_cell_length_b     4.13144
_cell_length_c     6.11140
_cell_angle_alpha  74.15403
_cell_angle_beta   60.68694
_cell_angle_gamma  71.44751
_cell_volume       91.36556
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.76403 0.86715 0.70603 1.00000
  Ni2 Ni 0.23597 0.13285 0.29397 1.00000
  H1 H 0.98098 0.55568 0.83878 1.00000
  H2 H 0.46248 0.67110 0.79664 1.00000
  H3 H 0.01902 0.44432 0.16122 1.00000
  H4 H 0.95857 0.88465 0.38390 1.00000
  H5 H 0.04143 0.11535 0.61610 1.00000
  H6 H 0.54806 0.82229 0.18461 1.00000
  H7 H 0.45194 0.17771 0.81539 1.00000
  H8 H 0.53752 0.32890 0.20336 1.00000
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