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MgTa3(MoN3)2

Alexandria ALEX

Alex-ID: agm034659482 · Space group: C2/m (#12)

Basic Information

Formula
MgTa3(MoN3)2
Alex-ID
agm034659482
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.81
ų
Cell a
6.9177
Å
Cell b
6.9177
Å
Cell c
6.4219
Å
α angle
75.07
°
β angle
75.07
°
γ angle
25.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTa3(MoN3)2
Mg
1.00 · 8.3%
Ta
3.00 · 25.0%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2737
eV/atom
Formation energy
-0.8578
eV/atom
Corrected total energy
-116.8237
eV
Raw total energy
-116.8237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

MgMoN2 TaN MoN

Computed at

2024-10-15 12:27:23.659231

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: agm034659482).

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 agm034659482
data_agm034659482
_cell_length_a     6.91770
_cell_length_b     6.91770
_cell_length_c     6.42187
_cell_angle_alpha  75.07280
_cell_angle_beta   75.07280
_cell_angle_gamma  25.32896
_cell_volume       126.80951
_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 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.17336 0.17336 0.63422 1.00000
  Ta3 Ta 0.82664 0.82664 0.36578 1.00000
  Mo1 Mo 0.16912 0.16912 0.13501 1.00000
  Mo2 Mo 0.83088 0.83088 0.86499 1.00000
  N1 N 0.66279 0.66279 0.39471 1.00000
  N2 N 0.33403 0.33403 0.11039 1.00000
  N3 N 0.33721 0.33721 0.60529 1.00000
  N4 N 0.00117 0.00117 0.75435 1.00000
  N5 N 0.99883 0.99883 0.24565 1.00000
  N6 N 0.66597 0.66597 0.88961 1.00000
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