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MgTa3(TiN3)2

Alexandria ALEX

Alex-ID: agm047953181 · Space group: C2/m (#12)

Basic Information

Formula
MgTa3(TiN3)2
Alex-ID
agm047953181
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.28
ų
Cell a
5.3123
Å
Cell b
5.3123
Å
Cell c
5.3539
Å
α angle
80.46
°
β angle
80.46
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTa3(TiN3)2
Mg
1.00 · 8.3%
Ta
3.00 · 25.0%
Ti
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
-1.4404
eV/atom
Corrected total energy
-117.9420
eV
Raw total energy
-117.9420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TaN MgTa2N3 TiN

Computed at

2024-08-14 19:31:11.489146

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: agm047953181).

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 agm047953181
data_agm047953181
_cell_length_a     5.31231
_cell_length_b     5.31231
_cell_length_c     5.35389
_cell_angle_alpha  80.45857
_cell_angle_beta   80.45857
_cell_angle_gamma  120.11696
_cell_volume       123.27538
_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 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.83546 0.16454 0.00000 1.00000
  Ta2 Ta 0.16454 0.83546 0.00000 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.66788 0.33212 0.50000 1.00000
  Ti2 Ti 0.33212 0.66788 0.50000 1.00000
  N1 N 0.58692 0.91786 0.74576 1.00000
  N2 N 0.74899 0.74899 0.26047 1.00000
  N3 N 0.41308 0.08214 0.25424 1.00000
  N4 N 0.91786 0.58692 0.74576 1.00000
  N5 N 0.25101 0.25101 0.73953 1.00000
  N6 N 0.08214 0.41308 0.25424 1.00000
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