Navigation

HEAS Data Platform · Materials Science Database

Tb3(ZnRu)2

Alexandria ALEX

Alex-ID: agm009906348 · Space group: R-3m (#166)

Basic Information

Formula
Tb3(ZnRu)2
Alex-ID
agm009906348
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.94
ų
Cell a
7.8175
Å
Cell b
7.8175
Å
Cell c
7.8175
Å
α angle
35.36
°
β angle
35.36
°
γ angle
35.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(ZnRu)2
Tb
3.00 · 42.9%
Zn
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.2774
eV/atom
Corrected total energy
-36.9470
eV
Raw total energy
-36.9470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_247_spg12

Decomposition

Tb2ZnRu Tb2Zn3Ru Tb2ZnRu2

Computed at

2024-03-19 08:55:27

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: agm009906348).

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 agm009906348
data_agm009906348
_cell_length_a     7.81752
_cell_length_b     7.81752
_cell_length_c     7.81752
_cell_angle_alpha  35.35855
_cell_angle_beta   35.35855
_cell_angle_gamma  35.35855
_cell_volume       142.94269
_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 0.57710 0.57710 0.57710 1.00000
  Tb3 Tb 0.42290 0.42290 0.42290 1.00000
  Zn1 Zn 0.16883 0.16883 0.16883 1.00000
  Zn2 Zn 0.83117 0.83117 0.83117 1.00000
  Ru1 Ru 0.70983 0.70983 0.70983 1.00000
  Ru2 Ru 0.29017 0.29017 0.29017 1.00000
Get direct link