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Nb2Tl(CrN2)3

Alexandria ALEX

Alex-ID: agm040284478 · Space group: C2/m (#12)

Basic Information

Formula
Nb2Tl(CrN2)3
Alex-ID
agm040284478
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.20
ų
Cell a
9.5831
Å
Cell b
9.5831
Å
Cell c
5.7322
Å
α angle
94.60
°
β angle
94.60
°
γ angle
17.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Tl(CrN2)3
Nb
2.00 · 16.7%
Tl
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2861
eV/atom
Formation energy
-0.5400
eV/atom
Corrected total energy
-105.5710
eV
Raw total energy
-105.5710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
5.6657
Total magnetisation
8.1430
μB

Additional Information

Prototype ID

AB2C3D6_198_spg12

Decomposition

Nb5N6 CrN2 Tl CrN

Computed at

2024-08-14 19:41:05.251195

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: agm040284478).

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 agm040284478
data_agm040284478
_cell_length_a     9.58313
_cell_length_b     9.58313
_cell_length_c     5.73223
_cell_angle_alpha  94.60021
_cell_angle_beta   94.60021
_cell_angle_gamma  17.89182
_cell_volume       161.19552
_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
  Nb1 Nb 0.83174 0.83174 0.40010 1.00000
  Nb2 Nb 0.16826 0.16826 0.59990 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.80170 0.80170 0.87678 1.00000
  Cr3 Cr 0.19830 0.19830 0.12322 1.00000
  N1 N 0.30340 0.30340 0.13076 1.00000
  N2 N 0.68936 0.68936 0.34669 1.00000
  N3 N 0.69660 0.69660 0.86924 1.00000
  N4 N 0.06826 0.06826 0.58413 1.00000
  N5 N 0.93174 0.93174 0.41587 1.00000
  N6 N 0.31064 0.31064 0.65331 1.00000
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