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NaAc3(MnN3)2

Alexandria ALEX

Alex-ID: agm004667163 · Space group: P-3m1 (#164)

Basic Information

Formula
NaAc3(MnN3)2
Alex-ID
agm004667163
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
206.89
ų
Cell a
5.9254
Å
Cell b
5.9254
Å
Cell c
6.8041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc3(MnN3)2
Na
1.00 · 8.3%
Ac
3.00 · 25.0%
Mn
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-0.8684
eV/atom
Corrected total energy
-90.1197
eV
Raw total energy
-90.1197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
4.1650
Total magnetisation
1.9978
μB

Additional Information

Prototype ID

AB2C3D6_170_spg164

Decomposition

Ac2MnN4 Na Mn

Computed at

2022-07-02 04:30:18.633084

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: agm004667163).

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 agm004667163
data_agm004667163
_cell_length_a     5.92535
_cell_length_b     5.92535
_cell_length_c     6.80412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       206.88588
_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 0.50000 1.00000
  Ac1 Ac 0.33333 0.66667 0.67903 1.00000
  Ac2 Ac 0.66667 0.33333 0.32097 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66667 0.33333 0.78327 1.00000
  Mn2 Mn 0.33333 0.66667 0.21673 1.00000
  N1 N 0.65298 0.82649 0.27631 1.00000
  N2 N 0.17351 0.34702 0.27631 1.00000
  N3 N 0.17351 0.82649 0.27631 1.00000
  N4 N 0.82649 0.65298 0.72369 1.00000
  N5 N 0.34702 0.17351 0.72369 1.00000
  N6 N 0.82649 0.17351 0.72369 1.00000
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