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HEAS Data Platform · Materials Science Database

Ti3Nb2RhN6

Alexandria ALEX

Alex-ID: agm033694079 · Space group: C2/m (#12)

Basic Information

Formula
Ti3Nb2RhN6
Alex-ID
agm033694079
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.15
ų
Cell a
6.9353
Å
Cell b
6.9353
Å
Cell c
6.0549
Å
α angle
78.59
°
β angle
78.59
°
γ angle
25.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Nb2RhN6
Ti
3.00 · 25.0%
Nb
2.00 · 16.7%
Rh
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2024
eV/atom
Formation energy
-1.2201
eV/atom
Corrected total energy
-113.5321
eV
Raw total energy
-113.5321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.9042
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ti3(NbN3)2 Rh

Computed at

2024-08-14 21:59:29.740111

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: agm033694079).

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 agm033694079
data_agm033694079
_cell_length_a     6.93532
_cell_length_b     6.93532
_cell_length_c     6.05490
_cell_angle_alpha  78.59406
_cell_angle_beta   78.59406
_cell_angle_gamma  25.58297
_cell_volume       123.14637
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.84220 0.84220 0.84442 1.00000
  Ti3 Ti 0.15780 0.15780 0.15558 1.00000
  Nb1 Nb 0.82394 0.82394 0.35265 1.00000
  Nb2 Nb 0.17606 0.17606 0.64735 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  N1 N 0.32259 0.32259 0.08999 1.00000
  N2 N 0.65624 0.65624 0.39662 1.00000
  N3 N 0.67741 0.67741 0.91001 1.00000
  N4 N 0.00542 0.00542 0.73948 1.00000
  N5 N 0.99458 0.99458 0.26052 1.00000
  N6 N 0.34376 0.34376 0.60338 1.00000
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