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ThNb3(CrN3)2

Alexandria ALEX

Alex-ID: agm040256365 · Space group: C2/m (#12)

Basic Information

Formula
ThNb3(CrN3)2
Alex-ID
agm040256365
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.64
ų
Cell a
5.4953
Å
Cell b
5.4953
Å
Cell c
5.6614
Å
α angle
80.70
°
β angle
80.70
°
γ angle
120.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNb3(CrN3)2
Th
1.00 · 8.3%
Nb
3.00 · 25.0%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2762
eV/atom
Formation energy
-0.9368
eV/atom
Corrected total energy
-115.8351
eV
Raw total energy
-115.8351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.2773
Total magnetisation
6.0610
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Th3CrN6 NbN Cr2N CrN

Computed at

2024-08-08 02:01:02.259985

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: agm040256365).

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 agm040256365
data_agm040256365
_cell_length_a     5.49534
_cell_length_b     5.49534
_cell_length_c     5.66137
_cell_angle_alpha  80.70193
_cell_angle_beta   80.70193
_cell_angle_gamma  120.28486
_cell_volume       139.64324
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.82155 0.17845 0.50000 1.00000
  Nb2 Nb 0.17845 0.82155 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.66250 0.33750 0.00000 1.00000
  Cr2 Cr 0.33750 0.66250 0.00000 1.00000
  N1 N 0.55603 0.91899 0.25065 1.00000
  N2 N 0.71977 0.71977 0.75238 1.00000
  N3 N 0.44397 0.08101 0.74935 1.00000
  N4 N 0.91899 0.55603 0.25065 1.00000
  N5 N 0.28023 0.28023 0.24762 1.00000
  N6 N 0.08101 0.44397 0.74935 1.00000
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