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TbZr4Si3N8

Alexandria ALEX

Alex-ID: agm051662278 · Space group: R-3m (#166)

Basic Information

Formula
TbZr4Si3N8
Alex-ID
agm051662278
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
175.19
ų
Cell a
6.5263
Å
Cell b
6.5263
Å
Cell c
6.5263
Å
α angle
55.32
°
β angle
55.32
°
γ angle
55.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZr4Si3N8
Tb
1.00 · 6.3%
Zr
4.00 · 25.0%
Si
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.6369
eV/atom
Formation energy
-0.9985
eV/atom
Corrected total energy
-134.6897
eV
Raw total energy
-134.6897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Tb3Si6N11 ZrN ZrSi Si3N4

Computed at

2024-10-15 07:39:14.218679

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: agm051662278).

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 agm051662278
data_agm051662278
_cell_length_a     6.52633
_cell_length_b     6.52633
_cell_length_c     6.52633
_cell_angle_alpha  55.32165
_cell_angle_beta   55.32165
_cell_angle_gamma  55.32165
_cell_volume       175.19157
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  N1 N 0.74634 0.29956 0.74634 1.00000
  N2 N 0.74634 0.74634 0.29956 1.00000
  N3 N 0.72919 0.72919 0.72919 1.00000
  N4 N 0.29956 0.74634 0.74634 1.00000
  N5 N 0.70044 0.25366 0.25366 1.00000
  N6 N 0.27081 0.27081 0.27081 1.00000
  N7 N 0.25366 0.25366 0.70044 1.00000
  N8 N 0.25366 0.70044 0.25366 1.00000
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