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TbDy4N5

Alexandria ALEX

Alex-ID: agm064475554 · Space group: R-3m (#166)

Basic Information

Formula
TbDy4N5
Alex-ID
agm064475554
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
148.96
ų
Cell a
14.3348
Å
Cell b
14.3348
Å
Cell c
14.3348
Å
α angle
13.95
°
β angle
13.95
°
γ angle
13.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy4N5
Tb
1.00 · 10.0%
Dy
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.8773
eV/atom
Corrected total energy
-81.5825
eV
Raw total energy
-81.5825
eV

Electronic Structure

Indirect band gap
0.2260
eV
Direct band gap
0.6199
eV
DOS at Fermi level
0.3933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_27_spg166

Decomposition

TbDy4N5

Computed at

2024-11-02 05:07:53.684370

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: agm064475554).

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 agm064475554
data_agm064475554
_cell_length_a     14.33483
_cell_length_b     14.33483
_cell_length_c     14.33483
_cell_angle_alpha  13.94847
_cell_angle_beta   13.94847
_cell_angle_gamma  13.94847
_cell_volume       148.95632
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.40022 0.40022 0.40022 1.00000
  Dy2 Dy 0.80007 0.80007 0.80007 1.00000
  Dy3 Dy 0.19993 0.19993 0.19993 1.00000
  Dy4 Dy 0.59978 0.59978 0.59978 1.00000
  N1 N 0.29969 0.29969 0.29969 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
  N3 N 0.89985 0.89985 0.89985 1.00000
  N4 N 0.70031 0.70031 0.70031 1.00000
  N5 N 0.10015 0.10015 0.10015 1.00000
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