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MnAl2NiH6

Alexandria ALEX

Alex-ID: agm007704205 · Space group: Cmcm (#63)

Basic Information

Formula
MnAl2NiH6
Alex-ID
agm007704205
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
190.75
ų
Cell a
7.1281
Å
Cell b
7.1281
Å
Cell c
4.3529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl2NiH6
Mn
2.00 · 10.0%
Al
4.00 · 20.0%
Ni
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
-0.0695
eV/atom
Corrected total energy
-85.1554
eV
Raw total energy
-85.1554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
0.9759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2672_spg63

Decomposition

MnAl2H7 H2 AlNi MnH2

Computed at

2024-07-09 19:18:48.623561

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: agm007704205).

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 agm007704205
data_agm007704205
_cell_length_a     7.12807
_cell_length_b     7.12807
_cell_length_c     4.35291
_cell_angle_alpha  89.99906
_cell_angle_beta   89.99906
_cell_angle_gamma  120.40618
_cell_volume       190.74883
_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 0.69253 0.30747 0.75000 1.00000
  Mn2 Mn 0.30747 0.69253 0.25000 1.00000
  Al1 Al 0.90492 0.49915 0.24998 1.00000
  Al2 Al 0.50085 0.09508 0.25002 1.00000
  Al3 Al 0.09508 0.50085 0.75002 1.00000
  Al4 Al 0.49915 0.90492 0.74998 1.00000
  Ni1 Ni 0.44512 0.55488 0.75000 1.00000
  Ni2 Ni 0.55488 0.44512 0.25000 1.00000
  H1 H 0.55446 0.73639 0.02799 1.00000
  H2 H 0.26361 0.44554 0.47201 1.00000
  H3 H 0.44554 0.26361 0.97201 1.00000
  H4 H 0.73639 0.55446 0.52799 1.00000
  H5 H 0.20857 0.79169 0.01597 1.00000
  H6 H 0.20831 0.79143 0.48403 1.00000
  H7 H 0.79143 0.20831 0.98403 1.00000
  H8 H 0.79169 0.20857 0.51597 1.00000
  H9 H 0.44551 0.26364 0.52798 1.00000
  H10 H 0.73636 0.55449 0.97202 1.00000
  H11 H 0.55449 0.73636 0.47202 1.00000
  H12 H 0.26364 0.44551 0.02798 1.00000
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