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Ta2Mn3CoN6

Alexandria ALEX

Alex-ID: agm031864259 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Mn3CoN6
Alex-ID
agm031864259
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.61
ų
Cell a
6.7532
Å
Cell b
6.7532
Å
Cell c
5.9743
Å
α angle
77.07
°
β angle
77.07
°
γ angle
26.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Mn3CoN6
Ta
2.00 · 16.7%
Mn
3.00 · 25.0%
Co
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2313
eV/atom
Formation energy
-0.5563
eV/atom
Corrected total energy
-112.7280
eV
Raw total energy
-112.7280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7137
Total magnetisation
10.6901
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Mn2N Ta3N5 MnN Co

Computed at

2024-10-15 01:27:27.627434

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: agm031864259).

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 agm031864259
data_agm031864259
_cell_length_a     6.75324
_cell_length_b     6.75324
_cell_length_c     5.97426
_cell_angle_alpha  77.06953
_cell_angle_beta   77.06953
_cell_angle_gamma  26.32783
_cell_volume       117.60511
_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 0.85061 0.85061 0.31992 1.00000
  Ta2 Ta 0.14939 0.14939 0.68008 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.83979 0.83979 0.82417 1.00000
  Mn3 Mn 0.16021 0.16021 0.17583 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  N1 N 0.32773 0.32773 0.09173 1.00000
  N2 N 0.66952 0.66952 0.42388 1.00000
  N3 N 0.67227 0.67227 0.90827 1.00000
  N4 N 0.99297 0.99297 0.74870 1.00000
  N5 N 0.00703 0.00703 0.25130 1.00000
  N6 N 0.33048 0.33048 0.57612 1.00000
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