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TbY2N6

Alexandria ALEX

Alex-ID: agm098001633 · Space group: Pm (#6)

Basic Information

Formula
TbY2N6
Alex-ID
agm098001633
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
134.81
ų
Cell a
3.8146
Å
Cell b
4.7474
Å
Cell c
7.4969
Å
α angle
90.23
°
β angle
96.82
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2N6
Tb
1.00 · 11.1%
Y
2.00 · 22.2%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2267
eV/atom
Formation energy
-1.0336
eV/atom
Corrected total energy
-74.5757
eV
Raw total energy
-74.5757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1702_spg12

Decomposition

TbY5N6 TbN6

Computed at

2025-04-07 03:28:46

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: agm098001633).

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 agm098001633
data_agm098001633
_cell_length_a     3.81463
_cell_length_b     4.74739
_cell_length_c     7.49694
_cell_angle_alpha  90.22893
_cell_angle_beta   96.81599
_cell_angle_gamma  90.00634
_cell_volume       134.80550
_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 0.55319 0.55494 0.29733 1.00000
  Y1 Y 0.00920 0.05368 0.08909 1.00000
  Y2 Y 0.05523 0.05658 0.56345 1.00000
  N1 N 0.43185 0.05541 0.87449 1.00000
  N2 N 0.20226 0.55659 0.54786 1.00000
  N3 N 0.03162 0.55428 0.13495 1.00000
  N4 N 0.98001 0.55700 0.65262 1.00000
  N5 N 0.59690 0.05519 0.32402 1.00000
  N6 N 0.63974 0.05632 0.76618 1.00000
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