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Mg3TaH6

Alexandria ALEX

Alex-ID: agm007689502 · Space group: C2/m (#12)

Basic Information

Formula
Mg3TaH6
Alex-ID
agm007689502
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.92
ų
Cell a
5.5612
Å
Cell b
5.5612
Å
Cell c
5.7240
Å
α angle
81.60
°
β angle
81.60
°
γ angle
32.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3TaH6
Mg
3.00 · 30.0%
Ta
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.1509
eV/atom
Corrected total energy
-37.5843
eV
Raw total energy
-37.5843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1848_spg2

Decomposition

Ta2H Mg MgH2

Computed at

2024-02-09 11:07:16

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: agm007689502).

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 agm007689502
data_agm007689502
_cell_length_a     5.56117
_cell_length_b     5.56117
_cell_length_c     5.72402
_cell_angle_alpha  81.60069
_cell_angle_beta   81.60069
_cell_angle_gamma  32.07890
_cell_volume       92.92306
_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 0.25870 0.25870 0.74558 1.00000
  Mg2 Mg 0.74130 0.74130 0.25442 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  H1 H 0.41051 0.41051 0.39606 1.00000
  H2 H 0.09647 0.09647 0.19451 1.00000
  H3 H 0.31581 0.31581 0.06902 1.00000
  H4 H 0.58949 0.58949 0.60394 1.00000
  H5 H 0.90353 0.90353 0.80549 1.00000
  H6 H 0.68419 0.68419 0.93098 1.00000
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