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BMoN3

Alexandria ALEX

Alex-ID: agm005247804 · Space group: P-1 (#2)

Basic Information

Formula
BMoN3
Alex-ID
agm005247804
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
306.94
ų
Cell a
5.6376
Å
Cell b
7.4371
Å
Cell c
7.9203
Å
α angle
96.60
°
β angle
108.58
°
γ angle
98.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BMoN3
B
4.00 · 20.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4687
eV/atom
Formation energy
-0.4447
eV/atom
Corrected total energy
-174.3588
eV
Raw total energy
-174.3588
eV

Electronic Structure

Indirect band gap
0.9731
eV
Direct band gap
1.1138
eV
DOS at Fermi level
-0.0212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4616_spg2

Decomposition

MoN2 BN

Computed at

2023-05-08 00:19:19.935823

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: agm005247804).

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 agm005247804
data_agm005247804
_cell_length_a     5.63764
_cell_length_b     7.43709
_cell_length_c     7.92034
_cell_angle_alpha  96.60135
_cell_angle_beta   108.57797
_cell_angle_gamma  98.22568
_cell_volume       306.94276
_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
  B1 B 0.78713 0.76144 0.43967 1.00000
  B2 B 0.21287 0.23856 0.56033 1.00000
  B3 B 0.09414 0.96024 0.29316 1.00000
  B4 B 0.90586 0.03976 0.70684 1.00000
  Mo1 Mo 0.91950 0.69624 0.07526 1.00000
  Mo2 Mo 0.08050 0.30376 0.92474 1.00000
  Mo3 Mo 0.33629 0.38765 0.30637 1.00000
  Mo4 Mo 0.66371 0.61235 0.69363 1.00000
  N1 N 0.91732 0.81348 0.31878 1.00000
  N2 N 0.08268 0.18652 0.68122 1.00000
  N3 N 0.05659 0.46704 0.16600 1.00000
  N4 N 0.94341 0.53296 0.83400 1.00000
  N5 N 0.15658 0.89357 0.12187 1.00000
  N6 N 0.84342 0.10643 0.87813 1.00000
  N7 N 0.19867 0.14345 0.38656 1.00000
  N8 N 0.80133 0.85655 0.61344 1.00000
  N9 N 0.38217 0.26785 0.10432 1.00000
  N10 N 0.61783 0.73215 0.89568 1.00000
  N11 N 0.37768 0.41704 0.59352 1.00000
  N12 N 0.62232 0.58296 0.40648 1.00000
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