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TbTa(ZnN2)2

Alexandria ALEX

Alex-ID: agm040808919 · Space group: Pmn2_1 (#31)

Basic Information

Formula
TbTa(ZnN2)2
Alex-ID
agm040808919
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
226.39
ų
Cell a
5.4050
Å
Cell b
5.8469
Å
Cell c
7.1637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTa(ZnN2)2
Tb
2.00 · 12.5%
Ta
2.00 · 12.5%
Zn
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9901
eV/atom
Corrected total energy
-117.5443
eV
Raw total energy
-117.5443
eV

Electronic Structure

Indirect band gap
2.1080
eV
Direct band gap
2.5458
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_408_spg59

Decomposition

TbTa(ZnN2)2

Computed at

2024-11-10 12:23:50.054164

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: agm040808919).

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 agm040808919
data_agm040808919
_cell_length_a     5.40498
_cell_length_b     5.84695
_cell_length_c     7.16373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.39288
_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 0.98451 0.68065 0.00000 1.00000
  Tb2 Tb 0.48451 0.31935 0.50000 1.00000
  Ta1 Ta 0.49811 0.31045 0.00000 1.00000
  Ta2 Ta 0.99811 0.68955 0.50000 1.00000
  Zn1 Zn 0.49578 0.82708 0.75100 1.00000
  Zn2 Zn 0.49578 0.82708 0.24900 1.00000
  Zn3 Zn 0.99578 0.17292 0.25100 1.00000
  Zn4 Zn 0.99578 0.17292 0.74900 1.00000
  N1 N 0.36057 0.69308 0.50000 1.00000
  N2 N 0.86057 0.30692 0.00000 1.00000
  N3 N 0.41593 0.63967 0.00000 1.00000
  N4 N 0.91593 0.36033 0.50000 1.00000
  N5 N 0.37463 0.15818 0.22442 1.00000
  N6 N 0.87463 0.84182 0.72442 1.00000
  N7 N 0.87463 0.84182 0.27558 1.00000
  N8 N 0.37463 0.15818 0.77558 1.00000
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