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Tb2DyZr3N6

Alexandria ALEX

Alex-ID: agm031908774 · Space group: C2/m (#12)

Basic Information

Formula
Tb2DyZr3N6
Alex-ID
agm031908774
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.14
ų
Cell a
7.5416
Å
Cell b
7.5416
Å
Cell c
6.7461
Å
α angle
76.45
°
β angle
103.55
°
γ angle
154.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyZr3N6
Tb
2.00 · 16.7%
Dy
1.00 · 8.3%
Zr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.9041
eV/atom
Corrected total energy
-110.0774
eV
Raw total energy
-110.0774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

TbZrN2 DyZrN2

Computed at

2024-12-03 13:05:44

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: agm031908774).

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 agm031908774
data_agm031908774
_cell_length_a     7.54161
_cell_length_b     7.54161
_cell_length_c     6.74614
_cell_angle_alpha  76.44757
_cell_angle_beta   103.55243
_cell_angle_gamma  154.36465
_cell_volume       161.13665
_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 0.16659 0.83341 0.33329 1.00000
  Tb2 Tb 0.83341 0.16659 0.66671 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.16655 0.83345 0.83328 1.00000
  Zr3 Zr 0.83345 0.16655 0.16672 1.00000
  N1 N 0.67027 0.32973 0.07217 1.00000
  N2 N 0.33765 0.66235 0.40581 1.00000
  N3 N 0.32973 0.67027 0.92783 1.00000
  N4 N 0.00420 0.99580 0.74090 1.00000
  N5 N 0.99580 0.00420 0.25910 1.00000
  N6 N 0.66235 0.33765 0.59419 1.00000
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