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MnAl2SiH8

Alexandria ALEX

Alex-ID: agm007480127 · Space group: P1 (#1)

Basic Information

Formula
MnAl2SiH8
Alex-ID
agm007480127
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.31
ų
Cell a
4.6656
Å
Cell b
4.3864
Å
Cell c
5.4025
Å
α angle
97.29
°
β angle
106.76
°
γ angle
104.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl2SiH8
Mn
1.00 · 8.3%
Al
2.00 · 16.7%
Si
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-0.0518
eV/atom
Corrected total energy
-48.6233
eV
Raw total energy
-48.6233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1933_spg1

Decomposition

MnAl2H7 SiH20 AlH3 MnAlSi

Computed at

2024-02-08 04:16:31

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: agm007480127).

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 agm007480127
data_agm007480127
_cell_length_a     4.66561
_cell_length_b     4.38642
_cell_length_c     5.40249
_cell_angle_alpha  97.28715
_cell_angle_beta   106.76336
_cell_angle_gamma  104.15104
_cell_volume       100.30703
_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 0.13085 0.58427 0.82285 1.00000
  Al1 Al 0.96748 0.96520 0.55730 1.00000
  Al2 Al 0.68906 0.56102 0.98031 1.00000
  Si1 Si 0.45895 0.91989 0.22875 1.00000
  H1 H 0.15642 0.48286 0.10315 1.00000
  H2 H 0.21073 0.03796 0.34638 1.00000
  H3 H 0.99016 0.54415 0.50859 1.00000
  H4 H 0.61730 0.26271 0.17887 1.00000
  H5 H 0.80052 0.30329 0.73187 1.00000
  H6 H 0.38739 0.82875 0.74668 1.00000
  H7 H 0.30348 0.33394 0.73279 1.00000
  H8 H 0.99798 0.87472 0.89879 1.00000
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