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CsBa2(MoN3)2

Alexandria ALEX

Alex-ID: agm004576375 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsBa2(MoN3)2
Alex-ID
agm004576375
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
269.87
ų
Cell a
7.4134
Å
Cell b
6.3944
Å
Cell c
7.6880
Å
α angle
120.91
°
β angle
102.49
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa2(MoN3)2
Cs
1.00 · 9.1%
Ba
2.00 · 18.2%
Mo
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1728
eV/atom
Formation energy
-0.6233
eV/atom
Corrected total energy
-80.9354
eV
Raw total energy
-80.9354
eV

Electronic Structure

Indirect band gap
0.2318
eV
Direct band gap
0.2680
eV
DOS at Fermi level
0.7088
Total magnetisation
1.0568
μB

Additional Information

Prototype ID

AB2C2D6_734_spg2

Decomposition

CsN6 Ba5Mo2N7 CsMoN2 MoN2

Computed at

2022-06-24 08:23:01.622076

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: agm004576375).

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 agm004576375
data_agm004576375
_cell_length_a     7.41341
_cell_length_b     6.39438
_cell_length_c     7.68799
_cell_angle_alpha  120.90944
_cell_angle_beta   102.49421
_cell_angle_gamma  59.81983
_cell_volume       269.86812
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Ba1 Ba 0.79653 0.44428 0.73830 1.00000
  Ba2 Ba 0.20347 0.55572 0.26170 1.00000
  Mo1 Mo 0.10139 0.84817 0.80674 1.00000
  Mo2 Mo 0.89861 0.15183 0.19326 1.00000
  N1 N 0.37703 0.64581 0.72149 1.00000
  N2 N 0.00318 0.22867 0.02669 1.00000
  N3 N 0.94673 0.86308 0.59375 1.00000
  N4 N 0.99682 0.77133 0.97331 1.00000
  N5 N 0.05327 0.13692 0.40625 1.00000
  N6 N 0.62297 0.35419 0.27851 1.00000
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