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TmNb3(CrN3)2

Alexandria ALEX

Alex-ID: agm044332500 · Space group: C2/m (#12)

Basic Information

Formula
TmNb3(CrN3)2
Alex-ID
agm044332500
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.38
ų
Cell a
5.3592
Å
Cell b
5.3592
Å
Cell c
5.5144
Å
α angle
80.80
°
β angle
80.80
°
γ angle
119.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNb3(CrN3)2
Tm
1.00 · 8.3%
Nb
3.00 · 25.0%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
-1.0419
eV/atom
Corrected total energy
-114.1452
eV
Raw total energy
-114.1452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
5.1922
Total magnetisation
5.3628
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TmNbN2 NbN CrN

Computed at

2024-08-08 01:54:26.316671

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: agm044332500).

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 agm044332500
data_agm044332500
_cell_length_a     5.35918
_cell_length_b     5.35918
_cell_length_c     5.51441
_cell_angle_alpha  80.80333
_cell_angle_beta   80.80333
_cell_angle_gamma  119.72576
_cell_volume       130.38242
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.82214 0.17786 0.50000 1.00000
  Nb2 Nb 0.17786 0.82214 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.66402 0.33598 0.00000 1.00000
  Cr2 Cr 0.33598 0.66402 0.00000 1.00000
  N1 N 0.56751 0.92177 0.24014 1.00000
  N2 N 0.72756 0.72756 0.75747 1.00000
  N3 N 0.43249 0.07823 0.75986 1.00000
  N4 N 0.92177 0.56751 0.24014 1.00000
  N5 N 0.27244 0.27244 0.24253 1.00000
  N6 N 0.07823 0.43249 0.75986 1.00000
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