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MgCuH5

Alexandria ALEX

Alex-ID: agm007355201 · Space group: C2/c (#15)

Basic Information

Formula
MgCuH5
Alex-ID
agm007355201
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
122.73
ų
Cell a
4.6744
Å
Cell b
4.6744
Å
Cell c
6.6020
Å
α angle
68.94
°
β angle
68.94
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCuH5
Mg
2.00 · 14.3%
Cu
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2669
eV/atom
Formation energy
0.1114
eV/atom
Corrected total energy
-42.3471
eV
Raw total energy
-42.3471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
1.6511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_253_spg2

Decomposition

MgH6 Cu MgH2

Computed at

2024-02-09 05:05:29

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: agm007355201).

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 agm007355201
data_agm007355201
_cell_length_a     4.67435
_cell_length_b     4.67435
_cell_length_c     6.60199
_cell_angle_alpha  68.94295
_cell_angle_beta   68.94295
_cell_angle_gamma  71.62633
_cell_volume       122.72638
_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 0.43889 0.56111 0.75000 1.00000
  Mg2 Mg 0.56111 0.43889 0.25000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.68744 0.28632 0.53224 1.00000
  H2 H 0.74483 0.80073 0.11850 1.00000
  H3 H 0.28632 0.68744 0.03224 1.00000
  H4 H 0.02735 0.97265 0.75000 1.00000
  H5 H 0.19927 0.25517 0.38150 1.00000
  H6 H 0.80073 0.74483 0.61850 1.00000
  H7 H 0.97265 0.02735 0.25000 1.00000
  H8 H 0.71368 0.31256 0.96776 1.00000
  H9 H 0.25517 0.19927 0.88150 1.00000
  H10 H 0.31256 0.71368 0.46776 1.00000
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