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Ta6Mn6N

Alexandria ALEX

Alex-ID: agm024862723 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ta6Mn6N
Alex-ID
agm024862723
Elements
3
Sites
26
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
357.09
ų
Cell a
7.9634
Å
Cell b
7.9634
Å
Cell c
7.9634
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6Mn6N
Ta
12.00 · 46.2%
Mn
12.00 · 46.2%
N
2.00 · 7.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4359
eV/atom
Corrected total energy
-279.5039
eV
Raw total energy
-279.5039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.1518
Total magnetisation
7.6754
μB

Additional Information

Prototype ID

AB6C6_21_spg227

Decomposition

Ta6Mn6N

Computed at

2025-01-18 15:43:23

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: agm024862723).

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 agm024862723
data_agm024862723
_cell_length_a     7.96342
_cell_length_b     7.96342
_cell_length_c     7.96342
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       357.09456
_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 0.69589 0.69589 0.30411 1.00000
  Ta2 Ta 0.94589 0.94589 0.55411 1.00000
  Ta3 Ta 0.55411 0.94589 0.55411 1.00000
  Ta4 Ta 0.55411 0.94589 0.94589 1.00000
  Ta5 Ta 0.30411 0.69589 0.30411 1.00000
  Ta6 Ta 0.55411 0.55411 0.94589 1.00000
  Ta7 Ta 0.69589 0.30411 0.30411 1.00000
  Ta8 Ta 0.94589 0.55411 0.94589 1.00000
  Ta9 Ta 0.30411 0.69589 0.69589 1.00000
  Ta10 Ta 0.69589 0.30411 0.69589 1.00000
  Ta11 Ta 0.30411 0.30411 0.69589 1.00000
  Ta12 Ta 0.94589 0.55411 0.55411 1.00000
  Mn1 Mn 0.32710 0.32710 0.01870 1.00000
  Mn2 Mn 0.23130 0.92290 0.92290 1.00000
  Mn3 Mn 0.92290 0.23130 0.92290 1.00000
  Mn4 Mn 0.92290 0.92290 0.92290 1.00000
  Mn5 Mn 0.01870 0.32710 0.32710 1.00000
  Mn6 Mn 0.92290 0.92290 0.23130 1.00000
  Mn7 Mn 0.32710 0.32710 0.32710 1.00000
  Mn8 Mn 0.32710 0.01870 0.32710 1.00000
  Mn9 Mn 0.12500 0.12500 0.62500 1.00000
  Mn10 Mn 0.62500 0.12500 0.12500 1.00000
  Mn11 Mn 0.12500 0.62500 0.12500 1.00000
  Mn12 Mn 0.12500 0.12500 0.12500 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.75000 0.75000 0.75000 1.00000
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