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Tb2UOs2

Alexandria ALEX

Alex-ID: agm012009659 · Space group: Immm (#71)

Basic Information

Formula
Tb2UOs2
Alex-ID
agm012009659
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
113.52
ų
Cell a
4.2515
Å
Cell b
5.8954
Å
Cell c
5.8958
Å
α angle
57.43
°
β angle
68.86
°
γ angle
68.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2UOs2
Tb
2.00 · 40.0%
U
1.00 · 20.0%
Os
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.2701
eV/atom
Corrected total energy
-44.3628
eV
Raw total energy
-44.3628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.5343
Total magnetisation
0.6247
μB

Additional Information

Prototype ID

AB2C2_193_spg69

Decomposition

Tb5Os2 Tb2UOs3 U

Computed at

2025-03-07 20:16:54

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: agm012009659).

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 agm012009659
data_agm012009659
_cell_length_a     4.25155
_cell_length_b     5.89543
_cell_length_c     5.89579
_cell_angle_alpha  57.42683
_cell_angle_beta   68.86380
_cell_angle_gamma  68.85973
_cell_volume       113.51740
_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 0.20043 0.79961 0.29971 1.00000
  Tb2 Tb 0.79957 0.20039 0.70029 1.00000
  U1 U 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.49988 0.76356 0.73663 1.00000
  Os2 Os 0.50012 0.23644 0.26337 1.00000
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