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MgAl2CrH6

Alexandria ALEX

Alex-ID: agm007705204 · Space group: C2/c (#15)

Basic Information

Formula
MgAl2CrH6
Alex-ID
agm007705204
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
169.25
ų
Cell a
6.2219
Å
Cell b
6.2219
Å
Cell c
4.8229
Å
α angle
72.85
°
β angle
72.85
°
γ angle
91.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2CrH6
Mg
2.00 · 10.0%
Al
4.00 · 20.0%
Cr
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
-0.0430
eV/atom
Corrected total energy
-77.1550
eV
Raw total energy
-77.1550
eV

Electronic Structure

Indirect band gap
0.4110
eV
Direct band gap
0.4698
eV
DOS at Fermi level
0.2305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_417_spg15

Decomposition

MgAl2CrH8 Mg2CrH8 MgH2 Al3Cr

Computed at

2024-02-08 10:30:04

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: agm007705204).

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 agm007705204
data_agm007705204
_cell_length_a     6.22191
_cell_length_b     6.22191
_cell_length_c     4.82290
_cell_angle_alpha  72.85409
_cell_angle_beta   72.85409
_cell_angle_gamma  91.28706
_cell_volume       169.25085
_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 0.25237 0.74763 0.75000 1.00000
  Mg2 Mg 0.74763 0.25237 0.25000 1.00000
  Al1 Al 0.94096 0.69301 0.37020 1.00000
  Al2 Al 0.30699 0.05904 0.12980 1.00000
  Al3 Al 0.05904 0.30699 0.62980 1.00000
  Al4 Al 0.69301 0.94096 0.87020 1.00000
  Cr1 Cr 0.63509 0.36491 0.75000 1.00000
  Cr2 Cr 0.36491 0.63509 0.25000 1.00000
  H1 H 0.51163 0.16061 0.66556 1.00000
  H2 H 0.83939 0.48837 0.83444 1.00000
  H3 H 0.48837 0.83939 0.33444 1.00000
  H4 H 0.16061 0.51163 0.16556 1.00000
  H5 H 0.81885 0.92276 0.47896 1.00000
  H6 H 0.07724 0.18115 0.02104 1.00000
  H7 H 0.18115 0.07724 0.52104 1.00000
  H8 H 0.92276 0.81885 0.97896 1.00000
  H9 H 0.54486 0.66107 0.88229 1.00000
  H10 H 0.33893 0.45514 0.61771 1.00000
  H11 H 0.45514 0.33893 0.11771 1.00000
  H12 H 0.66107 0.54486 0.38229 1.00000
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