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Ta2MnH6Os

Alexandria ALEX

Alex-ID: agm007435071 · Space group: I4mm (#107)

Basic Information

Formula
Ta2MnH6Os
Alex-ID
agm007435071
Elements
4
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
76.12
ų
Cell a
4.2414
Å
Cell b
4.2414
Å
Cell c
5.1848
Å
α angle
65.88
°
β angle
114.12
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2MnH6Os
Ta
2.00 · 20.0%
Mn
1.00 · 10.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.0690
eV/atom
Corrected total energy
-64.2330
eV
Raw total energy
-64.2330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

Ta3Os4 Ta2H2Os Ta2MnOs3 TaMnH6

Computed at

2025-05-27 19:20:26

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: agm007435071).

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 agm007435071
data_agm007435071
_cell_length_a     4.24141
_cell_length_b     4.24141
_cell_length_c     5.18480
_cell_angle_alpha  65.87577
_cell_angle_beta   114.12423
_cell_angle_gamma  90.00676
_cell_volume       76.11514
_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 0.21609 0.28420 0.43396 1.00000
  Ta2 Ta 0.71580 0.78391 0.43396 1.00000
  Mn1 Mn 0.93455 0.06545 0.87212 1.00000
  H1 H 0.23137 0.76863 0.46395 1.00000
  H2 H 0.81045 0.18955 0.10640 1.00000
  H3 H 0.74490 0.25510 0.49142 1.00000
  H4 H 0.81061 0.70666 0.10601 1.00000
  H5 H 0.29295 0.70705 0.10592 1.00000
  H6 H 0.29334 0.18939 0.10601 1.00000
  Os1 Os 0.43350 0.56650 0.86988 1.00000
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