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TbZr2ScN4

Alexandria ALEX

Alex-ID: agm004841602 · Space group: Imma (#74)

Basic Information

Formula
TbZr2ScN4
Alex-ID
agm004841602
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
203.83
ų
Cell a
6.6054
Å
Cell b
6.6055
Å
Cell c
6.5970
Å
α angle
119.96
°
β angle
119.96
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZr2ScN4
Tb
2.00 · 12.5%
Zr
4.00 · 25.0%
Sc
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-1.9324
eV/atom
Corrected total energy
-150.6589
eV
Raw total energy
-150.6589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.5831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

ZrScN2 TbZrN2

Computed at

2023-01-27 22:12:28.554780

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: agm004841602).

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 agm004841602
data_agm004841602
_cell_length_a     6.60545
_cell_length_b     6.60547
_cell_length_c     6.59703
_cell_angle_alpha  119.95795
_cell_angle_beta   119.95736
_cell_angle_gamma  89.98031
_cell_volume       203.83042
_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 0.50000 0.00001 1.00000
  Tb2 Tb 1.00000 0.50000 0.49999 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.99999 0.00000 1.00000 1.00000
  N1 N 0.26281 0.76242 0.01261 1.00000
  N2 N 0.73757 0.23719 0.48739 1.00000
  N3 N 0.26242 0.76280 0.51261 1.00000
  N4 N 0.73720 0.23758 0.98739 1.00000
  N5 N 0.74393 0.75608 0.99995 1.00000
  N6 N 0.74392 0.75607 0.50005 1.00000
  N7 N 0.25608 0.24394 0.49995 1.00000
  N8 N 0.25606 0.24392 0.00005 1.00000
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