Navigation

HEAS Data Platform · Materials Science Database

TbCuOs

Alexandria ALEX

Alex-ID: agm005696596 · Space group: Imma (#74)

Basic Information

Formula
TbCuOs
Alex-ID
agm005696596
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
104.96
ų
Cell a
5.1749
Å
Cell b
5.3515
Å
Cell c
5.3515
Å
α angle
58.25
°
β angle
61.09
°
γ angle
61.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCuOs
Tb
2.00 · 33.3%
Cu
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.2304
eV/atom
Corrected total energy
-41.4266
eV
Raw total energy
-41.4266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
2.3869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

TbCu2 TbOs2

Computed at

2023-06-17 06:57:19.028754

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: agm005696596).

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 agm005696596
data_agm005696596
_cell_length_a     5.17490
_cell_length_b     5.35149
_cell_length_c     5.35149
_cell_angle_alpha  58.25231
_cell_angle_beta   61.08571
_cell_angle_gamma  61.08571
_cell_volume       104.96159
_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 0.88039 0.36961 0.36961 1.00000
  Tb2 Tb 0.11961 0.63039 0.63039 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 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
Get direct link