Navigation

HEAS Data Platform · Materials Science Database

Tb2UN3

Alexandria ALEX

Alex-ID: agm005659811 · Space group: C2/m (#12)

Basic Information

Formula
Tb2UN3
Alex-ID
agm005659811
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.44
ų
Cell a
3.4895
Å
Cell b
9.1328
Å
Cell c
6.5327
Å
α angle
101.01
°
β angle
90.00
°
γ angle
101.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2UN3
Tb
4.00 · 33.3%
U
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3504
eV/atom
Formation energy
-1.4201
eV/atom
Corrected total energy
-105.8622
eV
Raw total energy
-105.8622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.2816
Total magnetisation
2.2024
μB

Additional Information

Prototype ID

AB2C3_2691_spg12

Decomposition

Tb5UN6 UN

Computed at

2023-08-24 00:21:15.825354

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: agm005659811).

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 agm005659811
data_agm005659811
_cell_length_a     3.48950
_cell_length_b     9.13276
_cell_length_c     6.53275
_cell_angle_alpha  101.01351
_cell_angle_beta   89.99938
_cell_angle_gamma  101.01929
_cell_volume       200.44476
_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
  Tb1 Tb 0.16933 0.33865 0.37983 1.00000
  Tb2 Tb 0.83067 0.66135 0.62017 1.00000
  Tb3 Tb 0.32152 0.64296 0.14743 1.00000
  Tb4 Tb 0.67848 0.35704 0.85257 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  N1 N 0.03723 0.07449 0.19256 1.00000
  N2 N 0.96277 0.92551 0.80744 1.00000
  N3 N 0.74761 0.49519 0.25505 1.00000
  N4 N 0.25239 0.50481 0.74495 1.00000
  N5 N 0.41751 0.83489 0.43425 1.00000
  N6 N 0.58249 0.16511 0.56575 1.00000
Get direct link