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MnAl3H

Alexandria ALEX

Alex-ID: agm007675632 · Space group: Cc (#9)

Basic Information

Formula
MnAl3H
Alex-ID
agm007675632
Elements
3
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
121.49
ų
Cell a
4.2144
Å
Cell b
4.2161
Å
Cell c
7.8745
Å
α angle
92.05
°
β angle
92.03
°
γ angle
119.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl3H
Mn
2.00 · 20.0%
Al
6.00 · 60.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.1431
eV/atom
Corrected total energy
-48.7226
eV
Raw total energy
-48.7226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
6.2058
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC3_5267_spg63

Decomposition

MnAl2H7 AlH3 Mn4Al11

Computed at

2024-07-02 10:06:17.334200

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: agm007675632).

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 agm007675632
data_agm007675632
_cell_length_a     4.21438
_cell_length_b     4.21611
_cell_length_c     7.87449
_cell_angle_alpha  92.04895
_cell_angle_beta   92.02656
_cell_angle_gamma  119.48311
_cell_volume       121.49376
_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 0.71352 0.40427 0.77205 1.00000
  Mn2 Mn 0.40373 0.71297 0.27206 1.00000
  Al1 Al 0.04800 0.06951 0.75486 1.00000
  Al2 Al 0.06915 0.04766 0.25470 1.00000
  Al3 Al 0.37695 0.70388 0.94780 1.00000
  Al4 Al 0.72153 0.36240 0.10406 1.00000
  Al5 Al 0.36253 0.72162 0.60412 1.00000
  Al6 Al 0.70382 0.37675 0.44773 1.00000
  H1 H 0.88329 0.71775 0.92135 1.00000
  H2 H 0.71748 0.88320 0.42126 1.00000
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