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Mg2CuH4

Alexandria ALEX

Alex-ID: agm007273382 · Space group: Pmmn (#59)

Basic Information

Formula
Mg2CuH4
Alex-ID
agm007273382
Elements
3
Sites
14
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
138.26
ų
Cell a
4.6223
Å
Cell b
4.5601
Å
Cell c
6.5597
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CuH4
Mg
4.00 · 28.6%
Cu
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
-0.0371
eV/atom
Corrected total energy
-41.1361
eV
Raw total energy
-41.1361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2047
eV
DOS at Fermi level
1.1552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_266_spg31

Decomposition

Cu MgH2

Computed at

2024-02-09 09:20:09

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: agm007273382).

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 agm007273382
data_agm007273382
_cell_length_a     4.62231
_cell_length_b     4.56006
_cell_length_c     6.55967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.26456
_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 0.25040 0.76224 1.00000
  Mg2 Mg 0.00000 0.74960 0.73776 1.00000
  Mg3 Mg 0.00000 0.74960 0.26224 1.00000
  Mg4 Mg 0.50000 0.25040 0.23776 1.00000
  Cu1 Cu 0.50000 0.69109 0.50000 1.00000
  Cu2 Cu 0.00000 0.30891 0.00000 1.00000
  H1 H 0.24281 0.44187 0.50000 1.00000
  H2 H 0.50000 0.82550 0.72953 1.00000
  H3 H 0.00000 0.17450 0.77047 1.00000
  H4 H 0.75719 0.44187 0.50000 1.00000
  H5 H 0.00000 0.17450 0.22953 1.00000
  H6 H 0.74281 0.55813 0.00000 1.00000
  H7 H 0.25719 0.55813 0.00000 1.00000
  H8 H 0.50000 0.82550 0.27047 1.00000
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