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Ba(MnN)2

Alexandria ALEX

Alex-ID: agm005507756 · Space group: I4/mcm (#140)

Basic Information

Formula
Ba(MnN)2
Alex-ID
agm005507756
Elements
3
Sites
10
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
187.64
ų
Cell a
6.5293
Å
Cell b
6.5293
Å
Cell c
6.5293
Å
α angle
122.84
°
β angle
122.84
°
γ angle
85.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(MnN)2
Ba
2.00 · 20.0%
Mn
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2955
eV/atom
Formation energy
-0.3880
eV/atom
Corrected total energy
-76.2138
eV
Raw total energy
-76.2138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
9.4255
Total magnetisation
7.7893
μB

Additional Information

Prototype ID

AB2C2_142_spg140

Decomposition

BaMnN2 Mn

Computed at

2023-03-20 11:31:36.249279

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: agm005507756).

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 agm005507756
data_agm005507756
_cell_length_a     6.52928
_cell_length_b     6.52928
_cell_length_c     6.52928
_cell_angle_alpha  122.84076
_cell_angle_beta   122.84076
_cell_angle_gamma  85.14627
_cell_volume       187.63864
_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
  Ba1 Ba 0.25000 0.25000 0.00000 1.00000
  Ba2 Ba 0.75000 0.75000 0.00000 1.00000
  Mn1 Mn 0.86447 0.36447 0.22894 1.00000
  Mn2 Mn 0.13553 0.63553 0.77106 1.00000
  Mn3 Mn 0.36447 0.13553 0.50000 1.00000
  Mn4 Mn 0.63553 0.86447 0.50000 1.00000
  N1 N 0.33992 0.83992 0.17984 1.00000
  N2 N 0.66008 0.16008 0.82016 1.00000
  N3 N 0.83992 0.66008 0.50000 1.00000
  N4 N 0.16008 0.33992 0.50000 1.00000
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