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Tb5Ge3N

Alexandria ALEX

Alex-ID: agm048673559 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Tb5Ge3N
Alex-ID
agm048673559
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
401.62
ų
Cell a
8.5016
Å
Cell b
8.5016
Å
Cell c
6.4163
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ge3N
Tb
10.00 · 55.6%
Ge
6.00 · 33.3%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.0766
eV/atom
Corrected total energy
-109.3117
eV
Raw total energy
-109.3117
eV

Electronic Structure

Indirect band gap
0.0864
eV
Direct band gap
0.1147
eV
DOS at Fermi level
5.2576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Tb4Ge3 TbN

Computed at

2025-01-05 20:37:18

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: agm048673559).

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 agm048673559
data_agm048673559
_cell_length_a     8.50161
_cell_length_b     8.50161
_cell_length_c     6.41629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       401.62128
_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 0.22215 0.00000 0.25000 1.00000
  Tb2 Tb 0.77785 0.00000 0.75000 1.00000
  Tb3 Tb 0.00000 0.22215 0.25000 1.00000
  Tb4 Tb 0.00000 0.77785 0.75000 1.00000
  Tb5 Tb 0.77785 0.77785 0.25000 1.00000
  Tb6 Tb 0.22215 0.22215 0.75000 1.00000
  Tb7 Tb 0.33333 0.66667 0.00000 1.00000
  Tb8 Tb 0.66667 0.33333 0.00000 1.00000
  Tb9 Tb 0.66667 0.33333 0.50000 1.00000
  Tb10 Tb 0.33333 0.66667 0.50000 1.00000
  Ge1 Ge 0.59605 0.00000 0.25000 1.00000
  Ge2 Ge 0.40395 0.00000 0.75000 1.00000
  Ge3 Ge 0.00000 0.59605 0.25000 1.00000
  Ge4 Ge 0.00000 0.40395 0.75000 1.00000
  Ge5 Ge 0.40395 0.40395 0.25000 1.00000
  Ge6 Ge 0.59605 0.59605 0.75000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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