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BaSr2(MoN2)3

Alexandria ALEX

Alex-ID: agm034379767 · Space group: C2/m (#12)

Basic Information

Formula
BaSr2(MoN2)3
Alex-ID
agm034379767
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.06
ų
Cell a
7.7642
Å
Cell b
7.7642
Å
Cell c
7.0072
Å
α angle
71.97
°
β angle
71.97
°
γ angle
23.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2(MoN2)3
Ba
1.00 · 8.3%
Sr
2.00 · 16.7%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3404
eV/atom
Formation energy
-0.5819
eV/atom
Corrected total energy
-92.4933
eV
Raw total energy
-92.4933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.0423
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

Ba7Sr5(MoN4)4 Sr5Mo2N7 MoN

Computed at

2024-10-22 15:52:11.295422

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: agm034379767).

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 agm034379767
data_agm034379767
_cell_length_a     7.76420
_cell_length_b     7.76420
_cell_length_c     7.00724
_cell_angle_alpha  71.96826
_cell_angle_beta   71.96826
_cell_angle_gamma  23.85511
_cell_volume       162.06073
_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 0.50000 0.50000 0.50000 1.00000
  Sr1 Sr 0.83433 0.83433 0.84405 1.00000
  Sr2 Sr 0.16567 0.16567 0.15595 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.82287 0.82287 0.34834 1.00000
  Mo3 Mo 0.17713 0.17713 0.65166 1.00000
  N1 N 0.31888 0.31888 0.56171 1.00000
  N2 N 0.65640 0.65640 0.87738 1.00000
  N3 N 0.68112 0.68112 0.43829 1.00000
  N4 N 0.98878 0.98878 0.20222 1.00000
  N5 N 0.01122 0.01122 0.79778 1.00000
  N6 N 0.34360 0.34360 0.12262 1.00000
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