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Tb5HfN6

Alexandria ALEX

Alex-ID: agm006137465 · Space group: C2/m (#12)

Basic Information

Formula
Tb5HfN6
Alex-ID
agm006137465
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.69
ų
Cell a
5.9561
Å
Cell b
5.9612
Å
Cell c
5.9583
Å
α angle
59.98
°
β angle
80.39
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5HfN6
Hf
1.00 · 8.3%
Tb
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8996
eV/atom
Corrected total energy
-103.6253
eV
Raw total energy
-103.6253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Tb5HfN6

Computed at

2023-09-02 19:44:08.774158

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: agm006137465).

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 agm006137465
data_agm006137465
_cell_length_a     5.95608
_cell_length_b     5.96119
_cell_length_c     5.95832
_cell_angle_alpha  59.98409
_cell_angle_beta   80.39308
_cell_angle_gamma  70.51166
_cell_volume       172.68583
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.50000 0.16589 0.66822 1.00000
  Tb2 Tb 0.00000 0.33328 0.33343 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 1.00000 0.66672 0.66657 1.00000
  Tb5 Tb 0.50000 0.83411 0.33178 1.00000
  N1 N 0.76128 0.07956 0.31521 1.00000
  N2 N 0.23872 0.60522 0.31521 1.00000
  N3 N 0.24026 0.23541 1.00000 1.00000
  N4 N 0.75974 0.76459 0.00000 1.00000
  N5 N 0.76128 0.39478 0.68479 1.00000
  N6 N 0.23872 0.92044 0.68479 1.00000
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