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TbDy2N3

Alexandria ALEX

Alex-ID: agm075896162 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
TbDy2N3
Alex-ID
agm075896162
Elements
3
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
179.09
ų
Cell a
3.4823
Å
Cell b
4.9213
Å
Cell c
10.4500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2N3
Tb
2.00 · 16.7%
Dy
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.8762
eV/atom
Corrected total energy
-97.9094
eV
Raw total energy
-97.9094
eV

Electronic Structure

Indirect band gap
0.0337
eV
Direct band gap
0.0337
eV
DOS at Fermi level
0.4643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1235_spg11

Decomposition

TbDy4N5 Tb4DyN5

Computed at

2025-01-15 05:00:44

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: agm075896162).

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 agm075896162
data_agm075896162
_cell_length_a     3.48234
_cell_length_b     4.92133
_cell_length_c     10.44996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.08856
_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 0.58380 1.00000
  Tb2 Tb 0.50000 0.50000 0.41620 1.00000
  Dy1 Dy 0.00000 0.00000 0.91700 1.00000
  Dy2 Dy 0.50000 0.50000 0.08300 1.00000
  Dy3 Dy 0.50000 0.50000 0.75084 1.00000
  Dy4 Dy 0.00000 0.00000 0.24916 1.00000
  N1 N 0.00000 0.50000 0.91680 1.00000
  N2 N 0.50000 0.00000 0.08320 1.00000
  N3 N 0.00000 0.50000 0.58435 1.00000
  N4 N 0.00000 0.50000 0.24875 1.00000
  N5 N 0.50000 0.00000 0.75125 1.00000
  N6 N 0.50000 0.00000 0.41565 1.00000
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