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TbY3Zn

Alexandria ALEX

Alex-ID: agm005774858 · Space group: Cmcm (#63)

Basic Information

Formula
TbY3Zn
Alex-ID
agm005774858
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
286.92
ų
Cell a
3.6470
Å
Cell b
5.3965
Å
Cell c
14.6920
Å
α angle
89.89
°
β angle
97.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3Zn
Tb
2.00 · 20.0%
Y
6.00 · 60.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.1260
eV/atom
Corrected total energy
-51.8597
eV
Raw total energy
-51.8597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
12.0133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6235_spg63

Decomposition

Tb2Y7 Y2Zn Tb5Y

Computed at

2023-07-06 08:27:11.874260

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: agm005774858).

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 agm005774858
data_agm005774858
_cell_length_a     3.64698
_cell_length_b     5.39652
_cell_length_c     14.69198
_cell_angle_alpha  89.89226
_cell_angle_beta   97.12965
_cell_angle_gamma  90.00000
_cell_volume       286.91712
_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 0.73213 0.75035 0.46426 1.00000
  Tb2 Tb 0.26787 0.24965 0.53574 1.00000
  Y1 Y 0.04451 0.25393 0.08903 1.00000
  Y2 Y 0.95549 0.74607 0.91097 1.00000
  Y3 Y 0.34166 0.74856 0.68333 1.00000
  Y4 Y 0.65834 0.25144 0.31667 1.00000
  Y5 Y 0.12314 0.75218 0.24628 1.00000
  Y6 Y 0.87686 0.24782 0.75372 1.00000
  Zn1 Zn 0.54014 0.75784 0.08029 1.00000
  Zn2 Zn 0.45986 0.24216 0.91971 1.00000
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