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TbDy4Y3N8

Alexandria ALEX

Alex-ID: agm044673309 · Space group: R-3m (#166)

Basic Information

Formula
TbDy4Y3N8
Alex-ID
agm044673309
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
238.15
ų
Cell a
6.9574
Å
Cell b
6.9574
Å
Cell c
6.9574
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy4Y3N8
Tb
1.00 · 6.3%
Dy
4.00 · 25.0%
Y
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.8815
eV/atom
Corrected total energy
-136.1598
eV
Raw total energy
-136.1598
eV

Electronic Structure

Indirect band gap
0.0786
eV
Direct band gap
0.0786
eV
DOS at Fermi level
0.5361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

DyY4N5 Dy4YN5 Tb4YN5

Computed at

2024-08-25 00:05:27.860589

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: agm044673309).

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 agm044673309
data_agm044673309
_cell_length_a     6.95743
_cell_length_b     6.95743
_cell_length_c     6.95743
_cell_angle_alpha  60.00255
_cell_angle_beta   60.00255
_cell_angle_gamma  60.00255
_cell_volume       238.15354
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  N1 N 0.74951 0.74951 0.24993 1.00000
  N2 N 0.24993 0.74951 0.74951 1.00000
  N3 N 0.75034 0.75034 0.75034 1.00000
  N4 N 0.74951 0.24993 0.74951 1.00000
  N5 N 0.25049 0.75007 0.25049 1.00000
  N6 N 0.24966 0.24966 0.24966 1.00000
  N7 N 0.75007 0.25049 0.25049 1.00000
  N8 N 0.25049 0.25049 0.75007 1.00000
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