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MnAl2H6Ir

Alexandria ALEX

Alex-ID: agm007705257 · Space group: C2/c (#15)

Basic Information

Formula
MnAl2H6Ir
Alex-ID
agm007705257
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
151.24
ų
Cell a
6.3237
Å
Cell b
6.3237
Å
Cell c
4.2017
Å
α angle
71.66
°
β angle
71.66
°
γ angle
86.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl2H6Ir
Mn
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%
Ir
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
-0.1514
eV/atom
Corrected total energy
-92.9475
eV
Raw total energy
-92.9475
eV

Electronic Structure

Indirect band gap
0.2028
eV
Direct band gap
0.3557
eV
DOS at Fermi level
1.2521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_91_spg15

Decomposition

AlH6Ir MnAl2H7 Mn4H3 AlIr

Computed at

2024-07-09 18:56:02.690215

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: agm007705257).

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 agm007705257
data_agm007705257
_cell_length_a     6.32372
_cell_length_b     6.32372
_cell_length_c     4.20175
_cell_angle_alpha  71.66434
_cell_angle_beta   71.66434
_cell_angle_gamma  86.66132
_cell_volume       151.24229
_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
  Mn1 Mn 0.87703 0.12297 0.75000 1.00000
  Mn2 Mn 0.12297 0.87703 0.25000 1.00000
  Al1 Al 0.05723 0.28306 0.08633 1.00000
  Al2 Al 0.71694 0.94277 0.41367 1.00000
  Al3 Al 0.94277 0.71694 0.91367 1.00000
  Al4 Al 0.28306 0.05723 0.58633 1.00000
  H1 H 0.36375 0.80778 0.00118 1.00000
  H2 H 0.19222 0.63625 0.49882 1.00000
  H3 H 0.63625 0.19222 0.99882 1.00000
  H4 H 0.80778 0.36375 0.50118 1.00000
  H5 H 0.31640 0.07095 0.08061 1.00000
  H6 H 0.92905 0.68360 0.41939 1.00000
  H7 H 0.68360 0.92905 0.91939 1.00000
  H8 H 0.07095 0.31640 0.58061 1.00000
  H9 H 0.40246 0.36116 0.63810 1.00000
  H10 H 0.63884 0.59754 0.86190 1.00000
  H11 H 0.59754 0.63884 0.36190 1.00000
  H12 H 0.36116 0.40246 0.13810 1.00000
  Ir1 Ir 0.37357 0.62643 0.75000 1.00000
  Ir2 Ir 0.62643 0.37357 0.25000 1.00000
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