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TbEr2Zr3N6

Alexandria ALEX

Alex-ID: agm034342763 · Space group: C2/m (#12)

Basic Information

Formula
TbEr2Zr3N6
Alex-ID
agm034342763
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.61
ų
Cell a
7.4974
Å
Cell b
7.4974
Å
Cell c
6.7063
Å
α angle
76.58
°
β angle
103.42
°
γ angle
154.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr2Zr3N6
Tb
1.00 · 8.3%
Er
2.00 · 16.7%
Zr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.9348
eV/atom
Corrected total energy
-110.3352
eV
Raw total energy
-110.3352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_329_spg12

Decomposition

TbZrN2 ErZrN2

Computed at

2025-02-25 06:56:04

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: agm034342763).

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 agm034342763
data_agm034342763
_cell_length_a     7.49744
_cell_length_b     7.49744
_cell_length_c     6.70632
_cell_angle_alpha  76.57519
_cell_angle_beta   103.42481
_cell_angle_gamma  154.32920
_cell_volume       158.60741
_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 0.50000 0.50000 1.00000
  Er1 Er 0.16697 0.83303 0.83374 1.00000
  Er2 Er 0.83303 0.16697 0.16626 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.16699 0.83301 0.33362 1.00000
  Zr3 Zr 0.83301 0.16699 0.66638 1.00000
  N1 N 0.67110 0.32890 0.57745 1.00000
  N2 N 0.33584 0.66416 0.90953 1.00000
  N3 N 0.32890 0.67110 0.42255 1.00000
  N4 N 0.00269 0.99731 0.23804 1.00000
  N5 N 0.99731 0.00269 0.76196 1.00000
  N6 N 0.66416 0.33584 0.09047 1.00000
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