Navigation

HEAS Data Platform · Materials Science Database

Ta2Mn5H2

Alexandria ALEX

Alex-ID: agm007170682 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Mn5H2
Alex-ID
agm007170682
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.48
ų
Cell a
4.8912
Å
Cell b
4.8912
Å
Cell c
5.3614
Å
α angle
87.60
°
β angle
92.40
°
γ angle
130.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Mn5H2
Ta
2.00 · 22.2%
Mn
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1985
eV/atom
Formation energy
0.0099
eV/atom
Corrected total energy
-75.9434
eV
Raw total energy
-75.9434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.6315
Total magnetisation
6.4218
μB

Additional Information

Prototype ID

A2B2C5_9_spg12

Decomposition

TaMn2 TaMnH6 Mn4H3

Computed at

2025-05-27 15:02:07

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: agm007170682).

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 agm007170682
data_agm007170682
_cell_length_a     4.89116
_cell_length_b     4.89116
_cell_length_c     5.36137
_cell_angle_alpha  87.60161
_cell_angle_beta   92.39839
_cell_angle_gamma  130.46060
_cell_volume       97.48497
_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 0.58243 0.41757 0.27690 1.00000
  Ta2 Ta 0.41757 0.58243 0.72310 1.00000
  Mn1 Mn 0.70833 0.29167 0.83181 1.00000
  Mn2 Mn 0.29167 0.70833 0.16819 1.00000
  Mn3 Mn 0.86907 0.13093 0.44364 1.00000
  Mn4 Mn 0.13093 0.86907 0.55636 1.00000
  Mn5 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.80743 0.19257 0.12979 1.00000
  H2 H 0.19257 0.80743 0.87021 1.00000
Get direct link