Navigation

HEAS Data Platform · Materials Science Database

Tb3Dy2UN6

Alexandria ALEX

Alex-ID: agm004654635 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb3Dy2UN6
Alex-ID
agm004654635
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.06
ų
Cell a
6.0055
Å
Cell b
6.0055
Å
Cell c
6.0102
Å
α angle
99.58
°
β angle
99.58
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy2UN6
Tb
3.00 · 25.0%
Dy
2.00 · 16.7%
U
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8498
eV/atom
Corrected total energy
-104.3055
eV
Raw total energy
-104.3055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
5.0285
Total magnetisation
0.7144
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tb3Dy2UN6

Computed at

2022-06-28 08:07:39.900187

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: agm004654635).

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 agm004654635
data_agm004654635
_cell_length_a     6.00553
_cell_length_b     6.00553
_cell_length_c     6.01015
_cell_angle_alpha  99.58481
_cell_angle_beta   99.58481
_cell_angle_gamma  119.97478
_cell_volume       177.06225
_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 0.16777 0.83223 0.50000 1.00000
  Tb2 Tb 0.83223 0.16777 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.33368 0.66632 0.00000 1.00000
  Dy2 Dy 0.66632 0.33368 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  N1 N 0.92054 0.60594 0.76186 1.00000
  N2 N 0.76467 0.76467 0.23594 1.00000
  N3 N 0.07946 0.39406 0.23814 1.00000
  N4 N 0.60594 0.92054 0.76186 1.00000
  N5 N 0.23533 0.23533 0.76406 1.00000
  N6 N 0.39406 0.07946 0.23814 1.00000
Get direct link