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MnAl2GaH8

Alexandria ALEX

Alex-ID: agm007603813 · Space group: C2 (#5)

Basic Information

Formula
MnAl2GaH8
Alex-ID
agm007603813
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
97.06
ų
Cell a
4.2133
Å
Cell b
4.2261
Å
Cell c
6.7656
Å
α angle
90.15
°
β angle
108.37
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl2GaH8
Mn
1.00 · 8.3%
Al
2.00 · 16.7%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.0980
eV/atom
Corrected total energy
-46.7836
eV
Raw total energy
-46.7836
eV

Electronic Structure

Indirect band gap
0.8254
eV
Direct band gap
1.8016
eV
DOS at Fermi level
-0.0185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

AlH9 MnGa4 MnAl2H7 Ga

Computed at

2024-02-09 13:18:33

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: agm007603813).

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 agm007603813
data_agm007603813
_cell_length_a     4.21328
_cell_length_b     4.22614
_cell_length_c     6.76562
_cell_angle_alpha  90.15074
_cell_angle_beta   108.37325
_cell_angle_gamma  120.04872
_cell_volume       97.05518
_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 0.99981 0.02841 0.99991 1.00000
  Al1 Al 0.58466 0.32501 0.87669 1.00000
  Al2 Al 0.41582 0.74147 0.12340 1.00000
  Ga1 Ga 0.99859 0.68832 0.49995 1.00000
  H1 H 0.03699 0.29004 0.82900 1.00000
  H2 H 0.55710 0.80587 0.83359 1.00000
  H3 H 0.96588 0.76740 0.17348 1.00000
  H4 H 0.03921 0.80285 0.82766 1.00000
  H5 H 0.95953 0.25166 0.17061 1.00000
  H6 H 0.61135 0.82897 0.39311 1.00000
  H7 H 0.38794 0.21577 0.60706 1.00000
  H8 H 0.44313 0.25422 0.16554 1.00000
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