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Ta2MnSe6

Alexandria ALEX

Alex-ID: agm005756522 · Space group: C2/m (#12)

Basic Information

Formula
Ta2MnSe6
Alex-ID
agm005756522
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.31
ų
Cell a
3.5135
Å
Cell b
8.7486
Å
Cell c
7.5800
Å
α angle
110.60
°
β angle
103.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2MnSe6
Ta
2.00 · 22.2%
Mn
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.6717
eV/atom
Corrected total energy
-59.8635
eV
Raw total energy
-59.8635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
4.4399
Total magnetisation
3.0385
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

MnSe2 TaSe2

Computed at

2023-07-08 19:20:33.064429

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: agm005756522).

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 agm005756522
data_agm005756522
_cell_length_a     3.51353
_cell_length_b     8.74860
_cell_length_c     7.58000
_cell_angle_alpha  110.59641
_cell_angle_beta   103.40089
_cell_angle_gamma  90.00000
_cell_volume       211.31404
_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 0.82633 0.64887 0.65265 1.00000
  Ta2 Ta 0.17367 0.35113 0.34735 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.31836 0.86492 0.63673 1.00000
  Se2 Se 0.98348 0.18987 0.96697 1.00000
  Se3 Se 0.63713 0.54128 0.27427 1.00000
  Se4 Se 0.01652 0.81013 0.03303 1.00000
  Se5 Se 0.68164 0.13508 0.36327 1.00000
  Se6 Se 0.36287 0.45872 0.72573 1.00000
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