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TiMn2AlH8

Alexandria ALEX

Alex-ID: agm007431663 · Space group: Cm (#8)

Basic Information

Formula
TiMn2AlH8
Alex-ID
agm007431663
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
79.30
ų
Cell a
2.9173
Å
Cell b
5.8529
Å
Cell c
5.0527
Å
α angle
93.06
°
β angle
106.72
°
γ angle
104.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMn2AlH8
Ti
1.00 · 8.3%
Mn
2.00 · 16.7%
Al
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-0.1197
eV/atom
Corrected total energy
-57.3334
eV
Raw total energy
-57.3334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
3.6475
Total magnetisation
3.5303
μB

Additional Information

Prototype ID

ABC2D8_1925_spg8

Decomposition

Mn4H3 TiH2 MnAl2H7 MnH2

Computed at

2024-02-10 17:19:10

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: agm007431663).

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 agm007431663
data_agm007431663
_cell_length_a     2.91731
_cell_length_b     5.85289
_cell_length_c     5.05274
_cell_angle_alpha  93.05513
_cell_angle_beta   106.71638
_cell_angle_gamma  104.40026
_cell_volume       79.30412
_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
  Ti1 Ti 0.86014 0.10687 0.57188 1.00000
  Mn1 Mn 0.32968 0.42313 0.19249 1.00000
  Mn2 Mn 0.68828 0.58111 0.75508 1.00000
  Al1 Al 0.47889 0.88828 0.03122 1.00000
  H1 H 0.46907 0.09803 0.79916 1.00000
  H2 H 0.86984 0.59060 0.10692 1.00000
  H3 H 0.19816 0.69599 0.65967 1.00000
  H4 H 0.17987 0.95999 0.35576 1.00000
  H5 H 0.13451 0.40677 0.82095 1.00000
  H6 H 0.74591 0.22524 0.22334 1.00000
  H7 H 0.60088 0.70023 0.45978 1.00000
  H8 H 0.44478 0.32374 0.52376 1.00000
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