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Tb4Zn3Os

Alexandria ALEX

Alex-ID: agm033443886 · Space group: R-3m (#166)

Basic Information

Formula
Tb4Zn3Os
Alex-ID
agm033443886
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.89
ų
Cell a
8.6443
Å
Cell b
8.6443
Å
Cell c
8.6443
Å
α angle
33.67
°
β angle
33.67
°
γ angle
33.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Zn3Os
Tb
4.00 · 50.0%
Zn
3.00 · 37.5%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3368
eV/atom
Corrected total energy
-36.2881
eV
Raw total energy
-36.2881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0712
eV
DOS at Fermi level
4.6305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Tb5Os2 Tb6Zn5Os TbOs2

Computed at

2025-04-01 23:41:47

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: agm033443886).

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 agm033443886
data_agm033443886
_cell_length_a     8.64433
_cell_length_b     8.64433
_cell_length_c     8.64433
_cell_angle_alpha  33.67151
_cell_angle_beta   33.67151
_cell_angle_gamma  33.67151
_cell_volume       176.89419
_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 0.61976 0.61976 0.61976 1.00000
  Tb2 Tb 0.12925 0.12925 0.12925 1.00000
  Tb3 Tb 0.87075 0.87075 0.87075 1.00000
  Tb4 Tb 0.38024 0.38024 0.38024 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.25466 0.25466 0.25466 1.00000
  Zn3 Zn 0.74534 0.74534 0.74534 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
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