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Tb2NdZrN4

Alexandria ALEX

Alex-ID: agm013387192 · Space group: Imma (#74)

Basic Information

Formula
Tb2NdZrN4
Alex-ID
agm013387192
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
235.96
ų
Cell a
6.9344
Å
Cell b
6.9344
Å
Cell c
6.9344
Å
α angle
119.84
°
β angle
120.06
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdZrN4
Tb
4.00 · 25.0%
Nd
2.00 · 12.5%
Zr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-1.7661
eV/atom
Corrected total energy
-137.0472
eV
Raw total energy
-137.0472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Tb2ZrN3 NdN

Computed at

2024-06-27 10:03:38.366194

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: agm013387192).

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 agm013387192
data_agm013387192
_cell_length_a     6.93445
_cell_length_b     6.93445
_cell_length_c     6.93445
_cell_angle_alpha  119.84109
_cell_angle_beta   120.06025
_cell_angle_gamma  90.08556
_cell_volume       235.96162
_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
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  N1 N 0.24646 0.26054 0.51408 1.00000
  N2 N 0.24646 0.73238 0.98592 1.00000
  N3 N 0.75354 0.26762 0.01408 1.00000
  N4 N 0.75354 0.73946 0.48592 1.00000
  N5 N 0.74702 0.73965 0.00738 1.00000
  N6 N 0.23227 0.73965 0.49262 1.00000
  N7 N 0.76773 0.26035 0.50738 1.00000
  N8 N 0.25298 0.26035 0.99262 1.00000
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