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Tb6ZnOs

Alexandria ALEX

Alex-ID: agm005823974 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb6ZnOs
Alex-ID
agm005823974
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
215.59
ų
Cell a
9.4409
Å
Cell b
9.4409
Å
Cell c
9.4409
Å
α angle
149.54
°
β angle
149.54
°
γ angle
43.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6ZnOs
Tb
6.00 · 75.0%
Zn
1.00 · 12.5%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.1166
eV/atom
Corrected total energy
-41.2348
eV
Raw total energy
-41.2348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
7.6544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Tb2Zn Tb3Os Tb

Computed at

2023-07-30 15:01:47.427256

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: agm005823974).

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 agm005823974
data_agm005823974
_cell_length_a     9.44093
_cell_length_b     9.44093
_cell_length_c     9.44093
_cell_angle_alpha  149.54488
_cell_angle_beta   149.54488
_cell_angle_gamma  43.60988
_cell_volume       215.59110
_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 0.25223 0.25223 0.00000 1.00000
  Tb2 Tb 0.90378 0.40378 0.50000 1.00000
  Tb3 Tb 0.40378 0.90378 0.50000 1.00000
  Tb4 Tb 0.09622 0.59622 0.50000 1.00000
  Tb5 Tb 0.74777 0.74777 0.00000 1.00000
  Tb6 Tb 0.59622 0.09622 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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