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Mg(CuH2)4

Alexandria ALEX

Alex-ID: agm006565752 · Space group: C2/m (#12)

Basic Information

Formula
Mg(CuH2)4
Alex-ID
agm006565752
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.31
ų
Cell a
6.1223
Å
Cell b
6.1223
Å
Cell c
5.5226
Å
α angle
60.35
°
β angle
60.35
°
γ angle
45.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(CuH2)4
Mg
1.00 · 7.7%
Cu
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
0.0660
eV/atom
Corrected total energy
-43.2948
eV
Raw total energy
-43.2948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
1.9884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_155_spg12

Decomposition

CuH4 MgH6 Cu

Computed at

2024-08-08 00:34:18.417599

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: agm006565752).

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 agm006565752
data_agm006565752
_cell_length_a     6.12231
_cell_length_b     6.12231
_cell_length_c     5.52260
_cell_angle_alpha  60.35236
_cell_angle_beta   60.35236
_cell_angle_gamma  45.86060
_cell_volume       125.30762
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.24937 0.75063 0.00000 1.00000
  Cu2 Cu 0.75063 0.24937 0.00000 1.00000
  Cu3 Cu 0.27523 0.27523 0.02548 1.00000
  Cu4 Cu 0.72477 0.72477 0.97452 1.00000
  H1 H 0.57250 0.08896 0.76348 1.00000
  H2 H 0.08896 0.57250 0.76348 1.00000
  H3 H 0.62302 0.62302 0.81302 1.00000
  H4 H 0.07919 0.07919 0.74493 1.00000
  H5 H 0.92081 0.92081 0.25507 1.00000
  H6 H 0.37698 0.37698 0.18698 1.00000
  H7 H 0.91104 0.42750 0.23652 1.00000
  H8 H 0.42750 0.91104 0.23652 1.00000
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