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Mg2Cu7H12

Alexandria ALEX

Alex-ID: agm006353353 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Mg2Cu7H12
Alex-ID
agm006353353
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
185.62
ų
Cell a
6.7952
Å
Cell b
6.7952
Å
Cell c
4.6419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cu7H12
Mg
2.00 · 9.5%
Cu
7.00 · 33.3%
H
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2272
eV/atom
Formation energy
0.1155
eV/atom
Corrected total energy
-68.7605
eV
Raw total energy
-68.7605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

MgH6 Cu

Computed at

2024-01-27 08:22:20.621990

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: agm006353353).

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 agm006353353
data_agm006353353
_cell_length_a     6.79521
_cell_length_b     6.79521
_cell_length_c     4.64187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       185.62197
_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 0.33333 0.66667 0.92452 1.00000
  Mg2 Mg 0.66667 0.33333 0.07548 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.70569 0.12356 0.57873 1.00000
  Cu3 Cu 0.87644 0.58213 0.57873 1.00000
  Cu4 Cu 0.41787 0.29431 0.57873 1.00000
  Cu5 Cu 0.29431 0.87644 0.42127 1.00000
  Cu6 Cu 0.12356 0.41787 0.42127 1.00000
  Cu7 Cu 0.58213 0.70569 0.42127 1.00000
  H1 H 0.90922 0.37891 0.75517 1.00000
  H2 H 0.62109 0.53031 0.75517 1.00000
  H3 H 0.46969 0.09078 0.75517 1.00000
  H4 H 0.09078 0.62109 0.24483 1.00000
  H5 H 0.37891 0.46969 0.24483 1.00000
  H6 H 0.53031 0.90922 0.24483 1.00000
  H7 H 0.73902 0.91356 0.71685 1.00000
  H8 H 0.08644 0.82546 0.71685 1.00000
  H9 H 0.17454 0.26098 0.71685 1.00000
  H10 H 0.26098 0.08644 0.28315 1.00000
  H11 H 0.91356 0.17454 0.28315 1.00000
  H12 H 0.82546 0.73902 0.28315 1.00000
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