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Mo3AsN6

Alexandria ALEX

Alex-ID: agm016784871 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Mo3AsN6
Alex-ID
agm016784871
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
228.25
ų
Cell a
6.8353
Å
Cell b
6.8353
Å
Cell c
5.0837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3AsN6
Mo
6.00 · 30.0%
As
2.00 · 10.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4850
eV/atom
Formation energy
-0.0014
eV/atom
Corrected total energy
-169.7432
eV
Raw total energy
-169.7432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1180_spg36

Decomposition

MoN2 As

Computed at

2024-10-22 02:25:56.204040

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: agm016784871).

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 agm016784871
data_agm016784871
_cell_length_a     6.83528
_cell_length_b     6.83528
_cell_length_c     5.08374
_cell_angle_alpha  90.00030
_cell_angle_beta   90.00030
_cell_angle_gamma  106.05978
_cell_volume       228.24811
_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
  Mo1 Mo 0.31559 0.11286 0.55093 1.00000
  Mo2 Mo 0.11286 0.31559 0.05093 1.00000
  Mo3 Mo 0.35288 0.64842 0.48560 1.00000
  Mo4 Mo 0.64842 0.35288 0.98560 1.00000
  Mo5 Mo 0.68572 0.88846 0.05093 1.00000
  Mo6 Mo 0.88846 0.68572 0.55093 1.00000
  As1 As 0.19231 0.80901 0.96790 1.00000
  As2 As 0.80901 0.19231 0.46790 1.00000
  N1 N 0.36358 0.27866 0.90098 1.00000
  N2 N 0.27866 0.36358 0.40098 1.00000
  N3 N 0.11685 0.55964 0.79430 1.00000
  N4 N 0.55964 0.11685 0.29430 1.00000
  N5 N 0.06043 0.94089 0.73555 1.00000
  N6 N 0.18446 0.81686 0.33117 1.00000
  N7 N 0.81686 0.18446 0.83117 1.00000
  N8 N 0.94089 0.06043 0.23555 1.00000
  N9 N 0.44167 0.88447 0.79430 1.00000
  N10 N 0.88447 0.44167 0.29430 1.00000
  N11 N 0.72265 0.63772 0.90098 1.00000
  N12 N 0.63772 0.72265 0.40098 1.00000
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