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Mg2TcN3

Alexandria ALEX

Alex-ID: agm005691279 · Space group: Cmcm (#63)

Basic Information

Formula
Mg2TcN3
Alex-ID
agm005691279
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
144.01
ų
Cell a
4.3540
Å
Cell b
6.1682
Å
Cell c
6.1682
Å
α angle
119.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TcN3
Mg
4.00 · 33.3%
Tc
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.6265
eV/atom
Corrected total energy
-82.3432
eV
Raw total energy
-82.3432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
4.4539
Total magnetisation
1.2128
μB

Additional Information

Prototype ID

AB2C3_1427_spg36

Decomposition

Mg3TcN4 TcN

Computed at

2023-08-23 20:54:48.920670

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: agm005691279).

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 agm005691279
data_agm005691279
_cell_length_a     4.35400
_cell_length_b     6.16824
_cell_length_c     6.16824
_cell_angle_alpha  119.62146
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.00764
_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 0.49328 0.83207 0.49845 1.00000
  Mg2 Mg 0.99328 0.50155 0.16793 1.00000
  Mg3 Mg 0.49328 0.49845 0.83207 1.00000
  Mg4 Mg 0.99328 0.16793 0.50155 1.00000
  Tc1 Tc 0.99303 0.82733 0.82733 1.00000
  Tc2 Tc 0.49303 0.17267 0.17267 1.00000
  N1 N 0.99300 0.83258 0.52184 1.00000
  N2 N 0.49300 0.47816 0.16742 1.00000
  N3 N 0.99300 0.52184 0.83258 1.00000
  N4 N 0.49300 0.16742 0.47816 1.00000
  N5 N 0.49242 0.85605 0.85605 1.00000
  N6 N 0.99242 0.14395 0.14395 1.00000
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