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TaMn2SbH6

Alexandria ALEX

Alex-ID: agm007706328 · Space group: C2/c (#15)

Basic Information

Formula
TaMn2SbH6
Alex-ID
agm007706328
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
197.93
ų
Cell a
6.6112
Å
Cell b
6.6112
Å
Cell c
4.8935
Å
α angle
75.32
°
β angle
104.68
°
γ angle
85.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaMn2SbH6
Ta
2.00 · 10.0%
Mn
4.00 · 20.0%
Sb
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-107.1732
eV
Raw total energy
-107.1732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
6.6967
Total magnetisation
10.6088
μB

Additional Information

Prototype ID

ABC2D6_1036_spg15

Decomposition

TaMnH6 TaMn2 Mn4H3 Sb

Computed at

2025-05-27 03:25:49

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: agm007706328).

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 agm007706328
data_agm007706328
_cell_length_a     6.61123
_cell_length_b     6.61123
_cell_length_c     4.89353
_cell_angle_alpha  75.32497
_cell_angle_beta   104.67503
_cell_angle_gamma  85.69185
_cell_volume       197.93086
_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 0.10162 0.10162 0.25000 1.00000
  Ta2 Ta 0.89838 0.89838 0.75000 1.00000
  Mn1 Mn 0.98614 0.31015 0.63523 1.00000
  Mn2 Mn 0.31015 0.98614 0.86477 1.00000
  Mn3 Mn 0.01386 0.68985 0.36477 1.00000
  Mn4 Mn 0.68985 0.01386 0.13523 1.00000
  Sb1 Sb 0.59658 0.59658 0.25000 1.00000
  Sb2 Sb 0.40342 0.40342 0.75000 1.00000
  H1 H 0.63917 0.95544 0.46794 1.00000
  H2 H 0.95544 0.63917 0.03206 1.00000
  H3 H 0.36083 0.04456 0.53206 1.00000
  H4 H 0.04456 0.36083 0.96794 1.00000
  H5 H 0.85100 0.15636 0.38897 1.00000
  H6 H 0.15636 0.85100 0.11103 1.00000
  H7 H 0.14900 0.84364 0.61103 1.00000
  H8 H 0.84364 0.14900 0.88897 1.00000
  H9 H 0.38842 0.05199 0.18183 1.00000
  H10 H 0.05199 0.38842 0.31817 1.00000
  H11 H 0.61158 0.94801 0.81817 1.00000
  H12 H 0.94801 0.61158 0.68183 1.00000
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