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Mg2TaMnH6

Alexandria ALEX

Alex-ID: agm007689503 · Space group: P2/m (#10)

Basic Information

Formula
Mg2TaMnH6
Alex-ID
agm007689503
Elements
4
Sites
10
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
86.63
ų
Cell a
3.0989
Å
Cell b
6.6337
Å
Cell c
8.0777
Å
α angle
144.81
°
β angle
69.72
°
γ angle
115.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TaMnH6
Mg
2.00 · 20.0%
Ta
1.00 · 10.0%
Mn
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1807
eV/atom
Formation energy
-0.1238
eV/atom
Corrected total energy
-44.8874
eV
Raw total energy
-44.8874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
2.3102
Total magnetisation
2.5631
μB

Additional Information

Prototype ID

ABC2D6_546_spg2

Decomposition

TaH TaMnH6 Mg3MnH7 TaMn2

Computed at

2024-02-10 17:10:12

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: agm007689503).

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 agm007689503
data_agm007689503
_cell_length_a     3.09892
_cell_length_b     6.63368
_cell_length_c     8.07770
_cell_angle_alpha  144.81008
_cell_angle_beta   69.71802
_cell_angle_gamma  115.13789
_cell_volume       86.63206
_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
  Mg1 Mg 0.74911 0.76379 0.49930 1.00000
  Mg2 Mg 0.25089 0.23621 0.50070 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.25675 0.03950 0.76903 1.00000
  H2 H 0.25447 0.49937 0.23048 1.00000
  H3 H 0.50102 0.24568 0.24585 1.00000
  H4 H 0.74325 0.96050 0.23097 1.00000
  H5 H 0.74553 0.50063 0.76952 1.00000
  H6 H 0.49898 0.75432 0.75415 1.00000
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