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MnAl2ZnH6

Alexandria ALEX

Alex-ID: agm007704231 · Space group: C2/c (#15)

Basic Information

Formula
MnAl2ZnH6
Alex-ID
agm007704231
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
173.49
ų
Cell a
5.8614
Å
Cell b
5.8614
Å
Cell c
5.6605
Å
α angle
72.87
°
β angle
72.87
°
γ angle
73.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl2ZnH6
Mn
2.00 · 10.0%
Al
4.00 · 20.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2537
eV/atom
Formation energy
0.0774
eV/atom
Corrected total energy
-73.2062
eV
Raw total energy
-73.2062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2463_spg15

Decomposition

MnAl2H7 MnAl Mn4Al11 Zn

Computed at

2024-02-09 08:36:41

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: agm007704231).

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 agm007704231
data_agm007704231
_cell_length_a     5.86140
_cell_length_b     5.86140
_cell_length_c     5.66052
_cell_angle_alpha  72.87153
_cell_angle_beta   72.87153
_cell_angle_gamma  73.60569
_cell_volume       173.48669
_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 0.47792 0.52208 0.75000 1.00000
  Mn2 Mn 0.52208 0.47792 0.25000 1.00000
  Al1 Al 0.79701 0.67047 0.35085 1.00000
  Al2 Al 0.32953 0.20299 0.14915 1.00000
  Al3 Al 0.20299 0.32953 0.64915 1.00000
  Al4 Al 0.67047 0.79701 0.85085 1.00000
  Zn1 Zn 0.05055 0.94945 0.75000 1.00000
  Zn2 Zn 0.94945 0.05055 0.25000 1.00000
  H1 H 0.50779 0.20756 0.81754 1.00000
  H2 H 0.79244 0.49221 0.68246 1.00000
  H3 H 0.49221 0.79244 0.18246 1.00000
  H4 H 0.20756 0.50779 0.31754 1.00000
  H5 H 0.45911 0.81822 0.64877 1.00000
  H6 H 0.18178 0.54089 0.85123 1.00000
  H7 H 0.54089 0.18178 0.35123 1.00000
  H8 H 0.81822 0.45911 0.14877 1.00000
  H9 H 0.35968 0.63819 0.00503 1.00000
  H10 H 0.36181 0.64032 0.49497 1.00000
  H11 H 0.64032 0.36181 0.99497 1.00000
  H12 H 0.63819 0.35968 0.50503 1.00000
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