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TbSc2TaN4

Alexandria ALEX

Alex-ID: agm014035141 · Space group: Imma (#74)

Basic Information

Formula
TbSc2TaN4
Alex-ID
agm014035141
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
192.50
ų
Cell a
6.4786
Å
Cell b
6.4786
Å
Cell c
6.4786
Å
α angle
120.08
°
β angle
119.77
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSc2TaN4
Tb
2.00 · 12.5%
Sc
4.00 · 25.0%
Ta
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-1.8100
eV/atom
Corrected total energy
-150.8762
eV
Raw total energy
-150.8762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
3.8189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

ScTaN2 Sc7TaN8 TbN

Computed at

2024-06-27 09:13:59.937379

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: agm014035141).

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 agm014035141
data_agm014035141
_cell_length_a     6.47862
_cell_length_b     6.47862
_cell_length_c     6.47862
_cell_angle_alpha  120.07774
_cell_angle_beta   119.76739
_cell_angle_gamma  90.13438
_cell_volume       192.50242
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  N1 N 0.73297 0.74337 0.98960 1.00000
  N2 N 0.25377 0.74337 0.51040 1.00000
  N3 N 0.74623 0.25663 0.48960 1.00000
  N4 N 0.26703 0.25663 0.01040 1.00000
  N5 N 0.74132 0.25456 0.01324 1.00000
  N6 N 0.74132 0.72808 0.48676 1.00000
  N7 N 0.25868 0.27192 0.51324 1.00000
  N8 N 0.25868 0.74544 0.98676 1.00000
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