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Mg3MoN4

Alexandria ALEX

Alex-ID: agm005286565 · Space group: P-1 (#2)

Basic Information

Formula
Mg3MoN4
Alex-ID
agm005286565
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
168.35
ų
Cell a
5.3463
Å
Cell b
6.1415
Å
Cell c
6.2439
Å
α angle
60.34
°
β angle
74.54
°
γ angle
72.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3MoN4
Mg
6.00 · 37.5%
Mo
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.8967
eV/atom
Corrected total energy
-109.1963
eV
Raw total energy
-109.1963
eV

Electronic Structure

Indirect band gap
1.1911
eV
Direct band gap
1.3224
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_181_spg2

Decomposition

Mg3MoN4

Computed at

2023-05-07 07:59:37.247613

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: agm005286565).

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 agm005286565
data_agm005286565
_cell_length_a     5.34635
_cell_length_b     6.14152
_cell_length_c     6.24387
_cell_angle_alpha  60.33947
_cell_angle_beta   74.53827
_cell_angle_gamma  72.74330
_cell_volume       168.35136
_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
  Mg1 Mg 0.24068 0.38111 0.62169 1.00000
  Mg2 Mg 0.75932 0.61889 0.37831 1.00000
  Mg3 Mg 0.74780 0.63388 0.86224 1.00000
  Mg4 Mg 0.25220 0.36612 0.13776 1.00000
  Mg5 Mg 0.26638 0.86175 0.14904 1.00000
  Mg6 Mg 0.73362 0.13825 0.85096 1.00000
  Mo1 Mo 0.76118 0.14487 0.31354 1.00000
  Mo2 Mo 0.23882 0.85513 0.68646 1.00000
  N1 N 0.99761 0.77393 0.49818 1.00000
  N2 N 0.00239 0.22607 0.50182 1.00000
  N3 N 0.52293 0.47269 0.26286 1.00000
  N4 N 0.47707 0.52731 0.73714 1.00000
  N5 N 0.47383 0.99438 0.75194 1.00000
  N6 N 0.52617 0.00562 0.24806 1.00000
  N7 N 0.01047 0.75374 0.98724 1.00000
  N8 N 0.98953 0.24626 0.01276 1.00000
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