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MgAl2CuH7

Alexandria ALEX

Alex-ID: agm006742657 · Space group: I-4m2 (#119)

Basic Information

Formula
MgAl2CuH7
Alex-ID
agm006742657
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
99.43
ų
Cell a
9.7383
Å
Cell b
9.7383
Å
Cell c
9.7383
Å
α angle
160.84
°
β angle
160.84
°
γ angle
27.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2CuH7
Mg
1.00 · 9.1%
Al
2.00 · 18.2%
Cu
1.00 · 9.1%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2825
eV/atom
Formation energy
0.1131
eV/atom
Corrected total energy
-34.6796
eV
Raw total energy
-34.6796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1784
eV
DOS at Fermi level
1.8516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_241_spg119

Decomposition

Al9Cu13 MgH6 AlH3 MgH2

Computed at

2024-01-28 07:30:12.230716

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: agm006742657).

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 agm006742657
data_agm006742657
_cell_length_a     9.73831
_cell_length_b     9.73831
_cell_length_c     9.73831
_cell_angle_alpha  160.84074
_cell_angle_beta   160.84074
_cell_angle_gamma  27.22462
_cell_volume       99.43478
_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 0.00000 1.00000
  Al1 Al 0.86462 0.86462 0.00000 1.00000
  Al2 Al 0.13538 0.13538 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  H1 H 0.08741 0.58741 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  H3 H 0.41259 0.91259 0.50000 1.00000
  H4 H 0.77088 0.77088 0.00000 1.00000
  H5 H 0.60533 0.10533 0.50000 1.00000
  H6 H 0.22912 0.22912 0.00000 1.00000
  H7 H 0.89467 0.39467 0.50000 1.00000
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