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Tb3Y2TmN6

Alexandria ALEX

Alex-ID: agm033267273 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Y2TmN6
Alex-ID
agm033267273
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.22
ų
Cell a
7.7716
Å
Cell b
7.7716
Å
Cell c
6.9535
Å
α angle
77.08
°
β angle
77.08
°
γ angle
25.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y2TmN6
Tb
3.00 · 25.0%
Y
2.00 · 16.7%
Tm
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.8822
eV/atom
Corrected total energy
-101.5961
eV
Raw total energy
-101.5961
eV

Electronic Structure

Indirect band gap
0.0734
eV
Direct band gap
0.3668
eV
DOS at Fermi level
0.5775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

TbY4N5 Tb4YN5 TmN

Computed at

2024-10-16 06:07:05.359638

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: agm033267273).

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 agm033267273
data_agm033267273
_cell_length_a     7.77155
_cell_length_b     7.77155
_cell_length_c     6.95345
_cell_angle_alpha  77.07662
_cell_angle_beta   77.07662
_cell_angle_gamma  25.84864
_cell_volume       178.21842
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.83392 0.83392 0.83388 1.00000
  Tb3 Tb 0.16608 0.16608 0.16612 1.00000
  Y1 Y 0.83381 0.83381 0.33239 1.00000
  Y2 Y 0.16619 0.16619 0.66761 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  N1 N 0.33519 0.33519 0.08260 1.00000
  N2 N 0.66644 0.66644 0.41694 1.00000
  N3 N 0.66481 0.66481 0.91740 1.00000
  N4 N 0.00001 0.00001 0.75410 1.00000
  N5 N 0.99999 0.99999 0.24590 1.00000
  N6 N 0.33356 0.33356 0.58306 1.00000
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