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HEAS Data Platform · Materials Science Database

Na7MnN4

Alexandria ALEX

Alex-ID: agm006228902 · Space group: P-43n (#218)

Alexandria Database API

Basic Information

Formula
Na7MnN4
Alex-ID
agm006228902
Elements
3
Sites
96
Space group
P-43n (#218)
Crystal system
cubic
Volume
1,423.31
ų
Cell a
11.2486
Å
Cell b
11.2486
Å
Cell c
11.2486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7MnN4
Na
56.00 · 58.3%
Mn
8.00 · 8.3%
N
32.00 · 33.3%

Energy & Stability

Energy above hull
0.1910
eV/atom
Formation energy
-0.0696
eV/atom
Corrected total energy
-408.3870
eV
Raw total energy
-408.3870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0766
Total magnetisation
16.0441
μB

Additional Information

Prototype ID

AB4C7_5_spg218

Decomposition

Na2MnN2 Na NaN3

Computed at

2023-11-03 23:37:11

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: agm006228902).

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 agm006228902
data_agm006228902
_cell_length_a     11.24863
_cell_length_b     11.24863
_cell_length_c     11.24863
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1423.30724
_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
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Na4 Na 0.50000 0.00000 0.50000 1.00000
  Na5 Na 0.50000 0.50000 0.00000 1.00000
  Na6 Na 0.00000 0.50000 0.50000 1.00000
  Na7 Na 0.00000 0.50000 0.25000 1.00000
  Na8 Na 0.50000 0.75000 0.00000 1.00000
  Na9 Na 0.25000 0.00000 0.50000 1.00000
  Na10 Na 0.50000 0.25000 0.00000 1.00000
  Na11 Na 0.75000 0.00000 0.50000 1.00000
  Na12 Na 0.00000 0.50000 0.75000 1.00000
  Na13 Na 0.28596 0.71404 0.28596 1.00000
  Na14 Na 0.71404 0.28596 0.28596 1.00000
  Na15 Na 0.28596 0.28596 0.71404 1.00000
  Na16 Na 0.71404 0.71404 0.71404 1.00000
  Na17 Na 0.78596 0.78596 0.21404 1.00000
  Na18 Na 0.21404 0.78596 0.78596 1.00000
  Na19 Na 0.78596 0.21404 0.78596 1.00000
  Na20 Na 0.21404 0.21404 0.21404 1.00000
  Na21 Na 0.50000 0.50000 0.23898 1.00000
  Na22 Na 0.50000 0.76102 0.50000 1.00000
  Na23 Na 0.23898 0.50000 0.50000 1.00000
  Na24 Na 0.50000 0.23898 0.50000 1.00000
  Na25 Na 0.76102 0.50000 0.50000 1.00000
  Na26 Na 0.50000 0.50000 0.76102 1.00000
  Na27 Na 0.00000 0.73898 0.00000 1.00000
  Na28 Na 0.00000 0.00000 0.26102 1.00000
  Na29 Na 0.73898 0.00000 0.00000 1.00000
  Na30 Na 0.00000 0.00000 0.73898 1.00000
  Na31 Na 0.26102 0.00000 0.00000 1.00000
  Na32 Na 0.00000 0.26102 0.00000 1.00000
  Na33 Na 0.53669 0.74356 0.24476 1.00000
  Na34 Na 0.25644 0.75524 0.53669 1.00000
  Na35 Na 0.24476 0.46331 0.25644 1.00000
  Na36 Na 0.46331 0.25644 0.24476 1.00000
  Na37 Na 0.74356 0.24476 0.53669 1.00000
  Na38 Na 0.75524 0.53669 0.25644 1.00000
  Na39 Na 0.53669 0.25644 0.75524 1.00000
  Na40 Na 0.25644 0.24476 0.46331 1.00000
  Na41 Na 0.24476 0.53669 0.74356 1.00000
  Na42 Na 0.46331 0.74356 0.75524 1.00000
  Na43 Na 0.74356 0.75524 0.46331 1.00000
  Na44 Na 0.75524 0.46331 0.74356 1.00000
  Na45 Na 0.03669 0.74476 0.24356 1.00000
  Na46 Na 0.75644 0.03669 0.25524 1.00000
  Na47 Na 0.74476 0.75644 0.96331 1.00000
  Na48 Na 0.96331 0.74476 0.75644 1.00000
  Na49 Na 0.24356 0.03669 0.74476 1.00000
  Na50 Na 0.25524 0.75644 0.03669 1.00000
  Na51 Na 0.03669 0.25524 0.75644 1.00000
  Na52 Na 0.75644 0.96331 0.74476 1.00000
  Na53 Na 0.74476 0.24356 0.03669 1.00000
  Na54 Na 0.96331 0.25524 0.24356 1.00000
  Na55 Na 0.24356 0.96331 0.25524 1.00000
  Na56 Na 0.25524 0.24356 0.96331 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.25000 1.00000
  Mn4 Mn 0.00000 0.75000 0.50000 1.00000
  Mn5 Mn 0.25000 0.50000 0.00000 1.00000
  Mn6 Mn 0.00000 0.25000 0.50000 1.00000
  Mn7 Mn 0.75000 0.50000 0.00000 1.00000
  Mn8 Mn 0.50000 0.00000 0.75000 1.00000
  N1 N 0.40619 0.59381 0.40619 1.00000
  N2 N 0.59381 0.40619 0.40619 1.00000
  N3 N 0.40619 0.40619 0.59381 1.00000
  N4 N 0.59381 0.59381 0.59381 1.00000
  N5 N 0.90619 0.90619 0.09381 1.00000
  N6 N 0.09381 0.90619 0.90619 1.00000
  N7 N 0.90619 0.09381 0.90619 1.00000
  N8 N 0.09381 0.09381 0.09381 1.00000
  N9 N 0.41375 0.89299 0.15798 1.00000
  N10 N 0.10701 0.84202 0.41375 1.00000
  N11 N 0.15798 0.58625 0.10701 1.00000
  N12 N 0.58625 0.10701 0.15798 1.00000
  N13 N 0.89299 0.15798 0.41375 1.00000
  N14 N 0.84202 0.41375 0.10701 1.00000
  N15 N 0.41375 0.10701 0.84202 1.00000
  N16 N 0.10701 0.15798 0.58625 1.00000
  N17 N 0.15798 0.41375 0.89299 1.00000
  N18 N 0.58625 0.89299 0.84202 1.00000
  N19 N 0.89299 0.84202 0.58625 1.00000
  N20 N 0.84202 0.58625 0.89299 1.00000
  N21 N 0.91375 0.65798 0.39299 1.00000
  N22 N 0.60701 0.91375 0.34202 1.00000
  N23 N 0.65798 0.60701 0.08625 1.00000
  N24 N 0.08625 0.65798 0.60701 1.00000
  N25 N 0.39299 0.91375 0.65798 1.00000
  N26 N 0.34202 0.60701 0.91375 1.00000
  N27 N 0.91375 0.34202 0.60701 1.00000
  N28 N 0.60701 0.08625 0.65798 1.00000
  N29 N 0.65798 0.39299 0.91375 1.00000
  N30 N 0.08625 0.34202 0.39299 1.00000
  N31 N 0.39299 0.08625 0.34202 1.00000
  N32 N 0.34202 0.39299 0.08625 1.00000
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