Navigation

HEAS Data Platform · Materials Science Database

TmU(NbN2)2

Alexandria ALEX

Alex-ID: agm017492793 · Space group: Imma (#74)

Basic Information

Formula
TmU(NbN2)2
Alex-ID
agm017492793
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
196.59
ų
Cell a
6.5207
Å
Cell b
6.5207
Å
Cell c
6.5207
Å
α angle
120.08
°
β angle
119.56
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmU(NbN2)2
Tm
2.00 · 12.5%
U
2.00 · 12.5%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-1.5244
eV/atom
Corrected total energy
-159.8084
eV
Raw total energy
-159.8084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
9.2903
Total magnetisation
1.1475
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

TmNbN2 UNbN2

Computed at

2024-06-27 08:49:19.376104

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: agm017492793).

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 agm017492793
data_agm017492793
_cell_length_a     6.52074
_cell_length_b     6.52074
_cell_length_c     6.52074
_cell_angle_alpha  120.07695
_cell_angle_beta   119.55764
_cell_angle_gamma  90.31733
_cell_volume       196.58710
_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 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75991 0.75294 0.00697 1.00000
  N2 N 0.24598 0.75294 0.49303 1.00000
  N3 N 0.75402 0.24706 0.50697 1.00000
  N4 N 0.24009 0.24706 0.99303 1.00000
  N5 N 0.24752 0.23773 0.49021 1.00000
  N6 N 0.24752 0.75731 0.00979 1.00000
  N7 N 0.75248 0.24269 0.99021 1.00000
  N8 N 0.75248 0.76227 0.50979 1.00000
Get direct link