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TbYN2

Alexandria ALEX

Alex-ID: agm074464530 · Space group: Cm (#8)

Basic Information

Formula
TbYN2
Alex-ID
agm074464530
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
180.12
ų
Cell a
6.0414
Å
Cell b
6.0414
Å
Cell c
6.9791
Å
α angle
73.22
°
β angle
106.78
°
γ angle
131.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYN2
Tb
3.00 · 25.0%
Y
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.8641
eV/atom
Corrected total energy
-103.3699
eV
Raw total energy
-103.3699
eV

Electronic Structure

Indirect band gap
0.0770
eV
Direct band gap
0.0770
eV
DOS at Fermi level
0.2778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12383_spg8

Decomposition

TbY4N5 Tb4YN5

Computed at

2025-01-15 04:54:08

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: agm074464530).

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 agm074464530
data_agm074464530
_cell_length_a     6.04141
_cell_length_b     6.04141
_cell_length_c     6.97905
_cell_angle_alpha  73.22219
_cell_angle_beta   106.77781
_cell_angle_gamma  131.80892
_cell_volume       180.12308
_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 0.40549 0.59451 0.59995 1.00000
  Tb2 Tb 0.73871 0.26129 0.26631 1.00000
  Tb3 Tb 0.73873 0.26127 0.76680 1.00000
  Y1 Y 0.07206 0.92794 0.43299 1.00000
  Y2 Y 0.40549 0.59451 0.09992 1.00000
  Y3 Y 0.07210 0.92790 0.93349 1.00000
  N1 N 0.57212 0.42788 0.43286 1.00000
  N2 N 0.90600 0.09400 0.10011 1.00000
  N3 N 0.23884 0.76116 0.76681 1.00000
  N4 N 0.23875 0.76125 0.26612 1.00000
  N5 N 0.57212 0.42788 0.93341 1.00000
  N6 N 0.90598 0.09402 0.60005 1.00000
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