Navigation

HEAS Data Platform · Materials Science Database

Y2U(TaN2)3

Alexandria ALEX

Alex-ID: agm033237325 · Space group: C2/m (#12)

Basic Information

Formula
Y2U(TaN2)3
Alex-ID
agm033237325
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.35
ų
Cell a
7.2979
Å
Cell b
7.2979
Å
Cell c
6.5884
Å
α angle
77.02
°
β angle
77.02
°
γ angle
25.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2U(TaN2)3
Y
2.00 · 16.7%
U
1.00 · 8.3%
Ta
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-1.5000
eV/atom
Corrected total energy
-125.4874
eV
Raw total energy
-125.4874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.4561
Total magnetisation
1.3260
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Y5UN6 UTaN2 TaN

Computed at

2024-10-22 17:03:10.267542

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: agm033237325).

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 agm033237325
data_agm033237325
_cell_length_a     7.29787
_cell_length_b     7.29787
_cell_length_c     6.58840
_cell_angle_alpha  77.02372
_cell_angle_beta   77.02372
_cell_angle_gamma  25.75191
_cell_volume       148.35409
_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
  Y1 Y 0.83219 0.83219 0.83608 1.00000
  Y2 Y 0.16781 0.16781 0.16392 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.83162 0.83162 0.34010 1.00000
  Ta3 Ta 0.16838 0.16838 0.65990 1.00000
  N1 N 0.32834 0.32834 0.57035 1.00000
  N2 N 0.66032 0.66032 0.89756 1.00000
  N3 N 0.67166 0.67166 0.42965 1.00000
  N4 N 0.99394 0.99394 0.23389 1.00000
  N5 N 0.00606 0.00606 0.76611 1.00000
  N6 N 0.33968 0.33968 0.10244 1.00000
Get direct link