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NaTa3(MnN2)4

Alexandria ALEX

Alex-ID: agm045772469 · Space group: R-3m (#166)

Basic Information

Formula
NaTa3(MnN2)4
Alex-ID
agm045772469
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.09
ų
Cell a
6.0734
Å
Cell b
6.0734
Å
Cell c
6.0734
Å
α angle
62.17
°
β angle
62.17
°
γ angle
62.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTa3(MnN2)4
Na
1.00 · 6.3%
Ta
3.00 · 18.8%
Mn
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
-0.7017
eV/atom
Corrected total energy
-148.4016
eV
Raw total energy
-148.4016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0997
Total magnetisation
14.0109
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ta3N5 NaTaN2 Mn2N MnN

Computed at

2024-10-15 06:55:24.020673

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: agm045772469).

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 agm045772469
data_agm045772469
_cell_length_a     6.07344
_cell_length_b     6.07344
_cell_length_c     6.07344
_cell_angle_alpha  62.16813
_cell_angle_beta   62.16813
_cell_angle_gamma  62.16813
_cell_volume       166.08526
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ta3 Ta 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.00000 0.50000 1.00000
  N1 N 0.26408 0.26408 0.72321 1.00000
  N2 N 0.26408 0.72321 0.26408 1.00000
  N3 N 0.25158 0.25158 0.25158 1.00000
  N4 N 0.72321 0.26408 0.26408 1.00000
  N5 N 0.27679 0.73592 0.73592 1.00000
  N6 N 0.74842 0.74842 0.74842 1.00000
  N7 N 0.73592 0.27679 0.73592 1.00000
  N8 N 0.73592 0.73592 0.27679 1.00000
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