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Tb2YHf3N6

Alexandria ALEX

Alex-ID: agm033343663 · Space group: C2/m (#12)

Basic Information

Formula
Tb2YHf3N6
Alex-ID
agm033343663
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.09
ų
Cell a
7.4896
Å
Cell b
7.4896
Å
Cell c
6.7040
Å
α angle
76.09
°
β angle
103.91
°
γ angle
154.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YHf3N6
Tb
2.00 · 16.7%
Y
1.00 · 8.3%
Hf
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.9599
eV/atom
Corrected total energy
-116.8222
eV
Raw total energy
-116.8222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbHfN2 YHfN2

Computed at

2025-01-02 19:08:54

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: agm033343663).

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 agm033343663
data_agm033343663
_cell_length_a     7.48962
_cell_length_b     7.48962
_cell_length_c     6.70402
_cell_angle_alpha  76.08576
_cell_angle_beta   103.91424
_cell_angle_gamma  154.46756
_cell_volume       157.08527
_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 0.16667 0.83333 0.83347 1.00000
  Tb2 Tb 0.83333 0.16667 0.16653 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.16661 0.83339 0.33327 1.00000
  Hf3 Hf 0.83339 0.16661 0.66673 1.00000
  N1 N 0.67235 0.32765 0.56788 1.00000
  N2 N 0.33953 0.66047 0.90130 1.00000
  N3 N 0.32765 0.67235 0.43212 1.00000
  N4 N 0.00602 0.99398 0.23579 1.00000
  N5 N 0.99398 0.00602 0.76421 1.00000
  N6 N 0.66047 0.33953 0.09870 1.00000
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