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Ta5(MnH6)2

Alexandria ALEX

Alex-ID: agm003370137 · Space group: C2/m (#12)

Basic Information

Formula
Ta5(MnH6)2
Alex-ID
agm003370137
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.12
ų
Cell a
5.1353
Å
Cell b
5.2690
Å
Cell c
6.2547
Å
α angle
97.50
°
β angle
90.00
°
γ angle
119.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5(MnH6)2
Ta
5.00 · 26.3%
Mn
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-0.1002
eV/atom
Corrected total energy
-118.3837
eV
Raw total energy
-118.3837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
7.1621
Total magnetisation
2.0796
μB

Additional Information

Prototype ID

A2B5C12_149_spg12

Decomposition

TaMn2 TaMnH6 TaH

Computed at

2022-02-06 21:25:29.263810

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: agm003370137).

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 agm003370137
data_agm003370137
_cell_length_a     5.13526
_cell_length_b     5.26896
_cell_length_c     6.25465
_cell_angle_alpha  97.49940
_cell_angle_beta   90.00000
_cell_angle_gamma  119.16409
_cell_volume       146.12103
_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
  Ta1 Ta 0.35673 0.71347 0.61893 1.00000
  Ta2 Ta 0.27146 0.54293 0.17534 1.00000
  Ta3 Ta 0.00000 0.00000 0.50000 1.00000
  Ta4 Ta 0.72854 0.45707 0.82466 1.00000
  Ta5 Ta 0.64327 0.28653 0.38107 1.00000
  Mn1 Mn 0.76833 1.00000 0.00000 1.00000
  Mn2 Mn 0.23167 0.00000 1.00000 1.00000
  H1 H 0.93731 0.87463 0.15905 1.00000
  H2 H 0.14078 0.65049 0.90016 1.00000
  H3 H 0.50971 0.65049 0.90016 1.00000
  H4 H 0.04590 0.65173 0.39171 1.00000
  H5 H 0.60583 0.65173 0.39171 1.00000
  H6 H 0.52442 0.04884 0.84318 1.00000
  H7 H 0.47558 0.95116 0.15682 1.00000
  H8 H 0.95410 0.34827 0.60829 1.00000
  H9 H 0.39417 0.34827 0.60829 1.00000
  H10 H 0.85922 0.34951 0.09984 1.00000
  H11 H 0.49029 0.34951 0.09984 1.00000
  H12 H 0.06269 0.12537 0.84095 1.00000
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