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Mg2ZnCuH6

Alexandria ALEX

Alex-ID: agm007407569 · Space group: Cm (#8)

Basic Information

Formula
Mg2ZnCuH6
Alex-ID
agm007407569
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
108.70
ų
Cell a
5.5310
Å
Cell b
5.5310
Å
Cell c
4.6344
Å
α angle
62.08
°
β angle
117.92
°
γ angle
111.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnCuH6
Mg
2.00 · 20.0%
Zn
1.00 · 10.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1970
eV/atom
Formation energy
0.0008
eV/atom
Corrected total energy
-28.0577
eV
Raw total energy
-28.0577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.2825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_267_spg1

Decomposition

Zn8Cu5 MgH6 MgH2 Cu

Computed at

2025-05-27 03:00:52

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: agm007407569).

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 agm007407569
data_agm007407569
_cell_length_a     5.53096
_cell_length_b     5.53096
_cell_length_c     4.63443
_cell_angle_alpha  62.08483
_cell_angle_beta   117.91517
_cell_angle_gamma  111.52260
_cell_volume       108.70224
_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 0.06391 0.44837 0.32499 1.00000
  Mg2 Mg 0.55163 0.93609 0.32499 1.00000
  Zn1 Zn 0.98473 0.01527 0.97637 1.00000
  Cu1 Cu 0.44396 0.55604 0.94148 1.00000
  H1 H 0.25530 0.74470 0.54338 1.00000
  H2 H 0.43076 0.56924 0.27364 1.00000
  H3 H 0.79074 0.20926 0.56311 1.00000
  H4 H 0.33343 0.23894 0.92098 1.00000
  H5 H 0.89319 0.10681 0.20346 1.00000
  H6 H 0.76106 0.66657 0.92098 1.00000
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