Navigation

HEAS Data Platform · Materials Science Database

Mg2TcWN4

Alexandria ALEX

Alex-ID: agm004841909 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Mg2TcWN4
Alex-ID
agm004841909
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
204.03
ų
Cell a
5.1520
Å
Cell b
5.7365
Å
Cell c
6.9035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TcWN4
Mg
4.00 · 25.0%
Tc
2.00 · 12.5%
W
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2903
eV/atom
Formation energy
-0.5672
eV/atom
Corrected total energy
-125.7122
eV
Raw total energy
-125.7122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
4.7854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

TcN Mg3WN4 MgWN2

Computed at

2022-07-18 07:26:42.921511

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: agm004841909).

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 agm004841909
data_agm004841909
_cell_length_a     5.15196
_cell_length_b     5.73652
_cell_length_c     6.90345
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.02665
_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 0.49667 0.33285 0.26255 1.00000
  Mg2 Mg 0.49667 0.33285 0.73745 1.00000
  Mg3 Mg 0.99667 0.66715 0.76255 1.00000
  Mg4 Mg 0.99667 0.66715 0.23745 1.00000
  Tc1 Tc 0.92279 0.15202 0.50000 1.00000
  Tc2 Tc 0.42279 0.84798 0.00000 1.00000
  W1 W 0.51306 0.84824 0.50000 1.00000
  W2 W 0.01306 0.15176 0.00000 1.00000
  N1 N 0.39381 0.18619 0.00000 1.00000
  N2 N 0.89381 0.81381 0.50000 1.00000
  N3 N 0.34747 0.15128 0.50000 1.00000
  N4 N 0.84747 0.84872 0.00000 1.00000
  N5 N 0.41474 0.69608 0.73871 1.00000
  N6 N 0.91474 0.30392 0.23871 1.00000
  N7 N 0.91474 0.30392 0.76129 1.00000
  N8 N 0.41474 0.69608 0.26129 1.00000
Get direct link