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TmMg2(NbN2)3

Alexandria ALEX

Alex-ID: agm034808343 · Space group: C2/m (#12)

Basic Information

Formula
TmMg2(NbN2)3
Alex-ID
agm034808343
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.94
ų
Cell a
7.1683
Å
Cell b
7.1683
Å
Cell c
6.4096
Å
α angle
74.78
°
β angle
74.78
°
γ angle
25.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMg2(NbN2)3
Tm
1.00 · 8.3%
Mg
2.00 · 16.7%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-1.3221
eV/atom
Corrected total energy
-101.4501
eV
Raw total energy
-101.4501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0993
eV
DOS at Fermi level
3.2050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TmNbN2 Mg2NbN3 NbN

Computed at

2024-10-15 01:02:15.454391

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: agm034808343).

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 agm034808343
data_agm034808343
_cell_length_a     7.16833
_cell_length_b     7.16833
_cell_length_c     6.40962
_cell_angle_alpha  74.77669
_cell_angle_beta   74.77669
_cell_angle_gamma  25.17566
_cell_volume       134.94096
_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
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.82907 0.82907 0.34580 1.00000
  Mg2 Mg 0.17093 0.17093 0.65420 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.82624 0.82624 0.84524 1.00000
  Nb3 Nb 0.17376 0.17376 0.15476 1.00000
  N1 N 0.33153 0.33153 0.09196 1.00000
  N2 N 0.66315 0.66315 0.41189 1.00000
  N3 N 0.66847 0.66847 0.90804 1.00000
  N4 N 0.99902 0.99902 0.73542 1.00000
  N5 N 0.00098 0.00098 0.26458 1.00000
  N6 N 0.33685 0.33685 0.58811 1.00000
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