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TbNd(ErZn2)2

Alexandria ALEX

Alex-ID: agm033681003 · Space group: R-3m (#166)

Basic Information

Formula
TbNd(ErZn2)2
Alex-ID
agm033681003
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.65
ų
Cell a
8.7700
Å
Cell b
8.7700
Å
Cell c
8.7700
Å
α angle
33.66
°
β angle
33.66
°
γ angle
33.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd(ErZn2)2
Tb
1.00 · 12.5%
Nd
1.00 · 12.5%
Er
2.00 · 25.0%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.3200
eV/atom
Corrected total energy
-26.2034
eV
Raw total energy
-26.2034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.6905
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Tb3ErZn4 TbNd5Zn6 TbEr3Zn4

Computed at

2024-12-12 11:09:49

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: agm033681003).

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 agm033681003
data_agm033681003
_cell_length_a     8.76999
_cell_length_b     8.76999
_cell_length_c     8.76999
_cell_angle_alpha  33.66447
_cell_angle_beta   33.66447
_cell_angle_gamma  33.66447
_cell_volume       184.65067
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.24884 0.24884 0.24884 1.00000
  Er2 Er 0.75116 0.75116 0.75116 1.00000
  Zn1 Zn 0.62340 0.62340 0.62340 1.00000
  Zn2 Zn 0.12605 0.12605 0.12605 1.00000
  Zn3 Zn 0.87395 0.87395 0.87395 1.00000
  Zn4 Zn 0.37660 0.37660 0.37660 1.00000
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