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Ta(MnH2)2

Alexandria ALEX

Alex-ID: agm007289370 · Space group: I4_1/a (#88)

Basic Information

Formula
Ta(MnH2)2
Alex-ID
agm007289370
Elements
3
Sites
14
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
100.82
ų
Cell a
5.2717
Å
Cell b
5.2717
Å
Cell c
5.2717
Å
α angle
121.68
°
β angle
121.68
°
γ angle
87.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(MnH2)2
Ta
2.00 · 14.3%
Mn
4.00 · 28.6%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.1003
eV/atom
Corrected total energy
-87.7057
eV
Raw total energy
-87.7057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
6.3096
Total magnetisation
6.5629
μB

Additional Information

Prototype ID

AB2C4_50_spg141

Decomposition

TaMn2 TaMnH6 Mn4H3

Computed at

2025-05-27 16:42:35

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: agm007289370).

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 agm007289370
data_agm007289370
_cell_length_a     5.27172
_cell_length_b     5.27172
_cell_length_c     5.27172
_cell_angle_alpha  121.68381
_cell_angle_beta   121.68381
_cell_angle_gamma  87.10749
_cell_volume       100.81938
_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 0.25000 0.75000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.87500 0.12500 0.25000 1.00000
  Mn2 Mn 0.87500 0.62500 0.75000 1.00000
  Mn3 Mn 0.87500 0.12500 0.75000 1.00000
  Mn4 Mn 0.37500 0.12500 0.25000 1.00000
  H1 H 0.86442 0.87234 0.35874 1.00000
  H2 H 0.49432 0.13558 0.00792 1.00000
  H3 H 0.12766 0.48640 0.99208 1.00000
  H4 H 0.23640 0.74432 0.85874 1.00000
  H5 H 0.62234 0.76360 0.50792 1.00000
  H6 H 0.25568 0.11442 0.49208 1.00000
  H7 H 0.51360 0.50568 0.64126 1.00000
  H8 H 0.88558 0.37766 0.14126 1.00000
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