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Mg4Ta3N8

Alexandria ALEX

Alex-ID: agm005706364 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg4Ta3N8
Alex-ID
agm005706364
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.86
ų
Cell a
6.1724
Å
Cell b
6.1724
Å
Cell c
6.5381
Å
α angle
61.83
°
β angle
61.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Ta3N8
Mg
4.00 · 26.7%
Ta
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2399
eV/atom
Formation energy
-1.0222
eV/atom
Corrected total energy
-120.8889
eV
Raw total energy
-120.8889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Mg2TaN3 Ta3N5 N2

Computed at

2023-06-29 18:18:22.720644

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: agm005706364).

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 agm005706364
data_agm005706364
_cell_length_a     6.17239
_cell_length_b     6.17240
_cell_length_c     6.53810
_cell_angle_alpha  61.83355
_cell_angle_beta   61.83355
_cell_angle_gamma  60.00001
_cell_volume       180.85881
_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 0.00000 1.00000
  Mg2 Mg 0.35193 0.35193 0.94422 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.64807 0.64807 0.05578 1.00000
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ta3 Ta 0.00000 0.50000 0.50000 1.00000
  N1 N 0.23183 0.23183 0.30451 1.00000
  N2 N 0.22882 0.74454 0.28209 1.00000
  N3 N 0.74454 0.74454 0.28209 1.00000
  N4 N 0.74454 0.22882 0.28209 1.00000
  N5 N 0.76817 0.76817 0.69549 1.00000
  N6 N 0.77118 0.25546 0.71791 1.00000
  N7 N 0.25546 0.25546 0.71791 1.00000
  N8 N 0.25546 0.77118 0.71791 1.00000
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