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MgCuH4

Alexandria ALEX

Alex-ID: agm007168968 · Space group: R-3 (#148)

Basic Information

Formula
MgCuH4
Alex-ID
agm007168968
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
100.02
ų
Cell a
5.7465
Å
Cell b
5.7465
Å
Cell c
5.7465
Å
α angle
49.24
°
β angle
49.24
°
γ angle
49.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCuH4
Mg
2.00 · 16.7%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3144
eV/atom
Formation energy
0.1472
eV/atom
Corrected total energy
-35.6611
eV
Raw total energy
-35.6611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1305
eV
DOS at Fermi level
2.9773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_81_spg71

Decomposition

MgH6 Cu MgH2

Computed at

2024-01-27 14:39:41.541028

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: agm007168968).

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 agm007168968
data_agm007168968
_cell_length_a     5.74650
_cell_length_b     5.74650
_cell_length_c     5.74650
_cell_angle_alpha  49.24157
_cell_angle_beta   49.24157
_cell_angle_gamma  49.24157
_cell_volume       100.02438
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25627 0.25627 0.25627 1.00000
  Cu2 Cu 0.74373 0.74373 0.74373 1.00000
  H1 H 0.15207 0.15207 0.15207 1.00000
  H2 H 0.29604 0.90956 0.58129 1.00000
  H3 H 0.84793 0.84793 0.84793 1.00000
  H4 H 0.58129 0.29604 0.90956 1.00000
  H5 H 0.41871 0.70396 0.09044 1.00000
  H6 H 0.90956 0.58129 0.29604 1.00000
  H7 H 0.09044 0.41871 0.70396 1.00000
  H8 H 0.70396 0.09044 0.41871 1.00000
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