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Ba2Ca(MnN3)2

Alexandria ALEX

Alex-ID: agm032171031 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ca(MnN3)2
Alex-ID
agm032171031
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.79
ų
Cell a
6.0565
Å
Cell b
6.0565
Å
Cell c
7.0270
Å
α angle
62.63
°
β angle
62.63
°
γ angle
59.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca(MnN3)2
Ba
2.00 · 18.2%
Ca
1.00 · 9.1%
Mn
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.7719
eV/atom
Corrected total energy
-80.3920
eV
Raw total energy
-80.3920
eV

Electronic Structure

Indirect band gap
0.9432
eV
Direct band gap
1.0516
eV
DOS at Fermi level
-0.0300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_237_spg12

Decomposition

BaMnN2 Ca2MnN3 BaMnN3 BaN2

Computed at

2024-11-17 04:49:03.481034

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: agm032171031).

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 agm032171031
data_agm032171031
_cell_length_a     6.05649
_cell_length_b     6.05649
_cell_length_c     7.02702
_cell_angle_alpha  62.62640
_cell_angle_beta   62.62640
_cell_angle_gamma  59.12321
_cell_volume       187.79302
_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 0.28304 0.28304 0.70336 1.00000
  Ba2 Ba 0.71696 0.71696 0.29664 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.03916 0.03916 0.30197 1.00000
  Mn2 Mn 0.96084 0.96084 0.69803 1.00000
  N1 N 0.22372 0.22372 0.16877 1.00000
  N2 N 0.80679 0.27162 0.71559 1.00000
  N3 N 0.72838 0.19321 0.28441 1.00000
  N4 N 0.19321 0.72838 0.28441 1.00000
  N5 N 0.27162 0.80679 0.71559 1.00000
  N6 N 0.77628 0.77628 0.83123 1.00000
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