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TbZnOs

Alexandria ALEX

Alex-ID: agm005697115 · Space group: Imma (#74)

Basic Information

Formula
TbZnOs
Alex-ID
agm005697115
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
109.34
ų
Cell a
5.3293
Å
Cell b
5.3696
Å
Cell c
5.3696
Å
α angle
60.34
°
β angle
60.25
°
γ angle
60.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZnOs
Tb
2.00 · 33.3%
Zn
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.2828
eV/atom
Corrected total energy
-35.9776
eV
Raw total energy
-35.9776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
4.2438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

TbZn2 TbOs2

Computed at

2023-06-18 14:54:52.275996

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: agm005697115).

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 agm005697115
data_agm005697115
_cell_length_a     5.32932
_cell_length_b     5.36963
_cell_length_c     5.36963
_cell_angle_alpha  60.34432
_cell_angle_beta   60.24801
_cell_angle_gamma  60.24801
_cell_volume       109.34243
_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 0.88371 0.36629 0.36629 1.00000
  Tb2 Tb 0.11629 0.63371 0.63371 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
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