Navigation

HEAS Data Platform · Materials Science Database

Mn3Al4H9

Alexandria ALEX

Alex-ID: agm006370549 · Space group: P1 (#1)

Basic Information

Formula
Mn3Al4H9
Alex-ID
agm006370549
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
113.40
ų
Cell a
4.2799
Å
Cell b
4.3255
Å
Cell c
7.3629
Å
α angle
105.88
°
β angle
74.02
°
γ angle
118.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Al4H9
Mn
3.00 · 18.8%
Al
4.00 · 25.0%
H
9.00 · 56.3%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.1457
eV/atom
Corrected total energy
-73.9792
eV
Raw total energy
-73.9792
eV

Electronic Structure

Indirect band gap
0.5596
eV
Direct band gap
0.9738
eV
DOS at Fermi level
-0.1198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C9_76_spg1

Decomposition

MnAl MnAl2H7 Mn2Al

Computed at

2024-02-25 05:39:26

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: agm006370549).

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 agm006370549
data_agm006370549
_cell_length_a     4.27994
_cell_length_b     4.32550
_cell_length_c     7.36294
_cell_angle_alpha  105.87712
_cell_angle_beta   74.01649
_cell_angle_gamma  118.61817
_cell_volume       113.39773
_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 0.86924 0.96018 0.00967 1.00000
  Mn2 Mn 0.37494 0.46389 0.49312 1.00000
  Mn3 Mn 0.61418 0.21019 0.75236 1.00000
  Al1 Al 0.73653 0.07267 0.38068 1.00000
  Al2 Al 0.03075 0.86757 0.62821 1.00000
  Al3 Al 0.49006 0.33852 0.11844 1.00000
  Al4 Al 0.21664 0.58032 0.89806 1.00000
  H1 H 0.01224 0.83129 0.13419 1.00000
  H2 H 0.99217 0.34027 0.13772 1.00000
  H3 H 0.48274 0.83133 0.13628 1.00000
  H4 H 0.24695 0.08380 0.36646 1.00000
  H5 H 0.76652 0.59476 0.37336 1.00000
  H6 H 0.22850 0.59371 0.37116 1.00000
  H7 H 0.03213 0.45219 0.66750 1.00000
  H8 H 0.54742 0.49086 0.67571 1.00000
  H9 H 0.68519 0.94084 0.83568 1.00000
Get direct link