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MgCuNiH6

Alexandria ALEX

Alex-ID: agm007015744 · Space group: Imma (#74)

Basic Information

Formula
MgCuNiH6
Alex-ID
agm007015744
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
174.27
ų
Cell a
7.0688
Å
Cell b
7.0688
Å
Cell c
7.0688
Å
α angle
142.07
°
β angle
125.36
°
γ angle
68.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCuNiH6
Mg
2.00 · 11.1%
Cu
2.00 · 11.1%
Ni
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-61.8114
eV
Raw total energy
-61.8114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3123
eV
DOS at Fermi level
1.1511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_209_spg74

Decomposition

MgH6 Mg(NiH3)2 Cu

Computed at

2024-08-13 17:19:16.049810

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: agm007015744).

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 agm007015744
data_agm007015744
_cell_length_a     7.06879
_cell_length_b     7.06879
_cell_length_c     7.06879
_cell_angle_alpha  142.06661
_cell_angle_beta   125.35816
_cell_angle_gamma  68.44392
_cell_volume       174.27104
_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 0.75762 0.50762 0.25000 1.00000
  Mg2 Mg 0.24238 0.49238 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  H1 H 0.72087 0.97087 0.75000 1.00000
  H2 H 0.41092 0.66092 0.75000 1.00000
  H3 H 0.37627 0.13502 0.69911 1.00000
  H4 H 0.93591 0.67716 0.80089 1.00000
  H5 H 0.37627 0.67716 0.24125 1.00000
  H6 H 0.93591 0.13502 0.25875 1.00000
  H7 H 0.27913 0.02913 0.25000 1.00000
  H8 H 0.58908 0.33908 0.25000 1.00000
  H9 H 0.62373 0.86498 0.30089 1.00000
  H10 H 0.06409 0.32284 0.19911 1.00000
  H11 H 0.62373 0.32284 0.75875 1.00000
  H12 H 0.06409 0.86498 0.74125 1.00000
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