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CaMg2(NiH4)3

Alexandria ALEX

Alex-ID: agm006525435 · Space group: R-3m (#166)

Basic Information

Formula
CaMg2(NiH4)3
Alex-ID
agm006525435
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.25
ų
Cell a
5.7634
Å
Cell b
5.7634
Å
Cell c
5.7634
Å
α angle
66.47
°
β angle
66.47
°
γ angle
66.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg2(NiH4)3
Ca
1.00 · 5.6%
Mg
2.00 · 11.1%
Ni
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1712
eV/atom
Formation energy
-0.1464
eV/atom
Corrected total energy
-64.0551
eV
Raw total energy
-64.0551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1265
eV
DOS at Fermi level
6.2894
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Ca(NiH3)2 Mg(NiH3)2 Mg2NiH4 MgH6

Computed at

2024-02-26 10:35:13

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: agm006525435).

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 agm006525435
data_agm006525435
_cell_length_a     5.76340
_cell_length_b     5.76340
_cell_length_c     5.76340
_cell_angle_alpha  66.47343
_cell_angle_beta   66.47343
_cell_angle_gamma  66.47343
_cell_volume       154.24872
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.36614 0.36614 0.36614 1.00000
  Mg2 Mg 0.63386 0.63386 0.63386 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  H1 H 0.10369 0.72192 0.72192 1.00000
  H2 H 0.56486 0.14224 0.14224 1.00000
  H3 H 0.14224 0.14224 0.56486 1.00000
  H4 H 0.72192 0.72192 0.10369 1.00000
  H5 H 0.14224 0.56486 0.14224 1.00000
  H6 H 0.72192 0.10369 0.72192 1.00000
  H7 H 0.89631 0.27808 0.27808 1.00000
  H8 H 0.43514 0.85776 0.85776 1.00000
  H9 H 0.85776 0.85776 0.43514 1.00000
  H10 H 0.27808 0.27808 0.89631 1.00000
  H11 H 0.85776 0.43514 0.85776 1.00000
  H12 H 0.27808 0.89631 0.27808 1.00000
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