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BaMoN2

Alexandria ALEX

Alex-ID: agm005806568 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
BaMoN2
Alex-ID
agm005806568
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
179.89
ų
Cell a
6.0612
Å
Cell b
5.5146
Å
Cell c
6.5583
Å
α angle
70.36
°
β angle
117.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMoN2
Ba
2.00 · 25.0%
Mo
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-0.7434
eV/atom
Corrected total energy
-63.2649
eV
Raw total energy
-63.2649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1709
eV
DOS at Fermi level
5.8754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2433_spg1

Decomposition

Ba5Mo2N7 MoN

Computed at

2023-07-13 03:28:45.972324

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: agm005806568).

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 agm005806568
data_agm005806568
_cell_length_a     6.06118
_cell_length_b     5.51458
_cell_length_c     6.55825
_cell_angle_alpha  70.35647
_cell_angle_beta   117.52441
_cell_angle_gamma  90.00158
_cell_volume       179.89009
_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 0.96909 0.15893 0.82956 1.00000
  Ba2 Ba 0.59315 0.58353 0.07763 1.00000
  Mo1 Mo 0.31374 0.87125 0.45359 1.00000
  Mo2 Mo 0.29599 0.37123 0.45362 1.00000
  N1 N 0.25531 0.02591 0.65556 1.00000
  N2 N 0.05332 0.71664 0.25167 1.00000
  N3 N 0.55906 0.53965 0.64816 1.00000
  N4 N 0.36443 0.20286 0.25899 1.00000
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