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Tb2YN6

Alexandria ALEX

Alex-ID: agm097634522 · Space group: Pm (#6)

Basic Information

Formula
Tb2YN6
Alex-ID
agm097634522
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
135.28
ų
Cell a
3.8097
Å
Cell b
4.7552
Å
Cell c
7.5204
Å
α angle
89.97
°
β angle
96.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YN6
Tb
2.00 · 22.2%
Y
1.00 · 11.1%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2067
eV/atom
Formation energy
-1.0466
eV/atom
Corrected total energy
-72.8621
eV
Raw total energy
-72.8621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1702_spg12

Decomposition

TbY4N5 Tb4YN5 TbN6

Computed at

2025-04-08 13:39:13

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: agm097634522).

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 agm097634522
data_agm097634522
_cell_length_a     3.80968
_cell_length_b     4.75517
_cell_length_c     7.52043
_cell_angle_alpha  89.96688
_cell_angle_beta   96.78850
_cell_angle_gamma  89.99925
_cell_volume       135.28236
_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 0.00897 0.05584 0.08978 1.00000
  Tb2 Tb 0.05801 0.05540 0.56281 1.00000
  Y1 Y 0.55339 0.55565 0.29824 1.00000
  N1 N 0.43359 0.05558 0.87418 1.00000
  N2 N 0.20161 0.55539 0.54614 1.00000
  N3 N 0.03141 0.55577 0.13876 1.00000
  N4 N 0.97662 0.55532 0.64927 1.00000
  N5 N 0.59284 0.05562 0.32383 1.00000
  N6 N 0.64356 0.05543 0.76700 1.00000
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