Navigation

HEAS Data Platform · Materials Science Database

Tb3U2Os7

Alexandria ALEX

Alex-ID: agm024358166 · Space group: R-3m (#166)

Basic Information

Formula
Tb3U2Os7
Alex-ID
agm024358166
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
232.69
ų
Cell a
8.7443
Å
Cell b
8.7443
Å
Cell c
8.7443
Å
α angle
38.49
°
β angle
38.49
°
γ angle
38.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3U2Os7
Tb
3.00 · 25.0%
U
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.1513
eV/atom
Corrected total energy
-116.8971
eV
Raw total energy
-116.8971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0028
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Tb2UOs3 UOs3 TbOs2

Computed at

2025-05-17 15:00:03

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: agm024358166).

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 agm024358166
data_agm024358166
_cell_length_a     8.74431
_cell_length_b     8.74431
_cell_length_c     8.74431
_cell_angle_alpha  38.48987
_cell_angle_beta   38.48987
_cell_angle_gamma  38.48987
_cell_volume       232.69167
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.14178 0.14178 0.14178 1.00000
  Tb3 Tb 0.85822 0.85822 0.85822 1.00000
  U1 U 0.33705 0.33705 0.33705 1.00000
  U2 U 0.66295 0.66295 0.66295 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.07512 0.58821 0.58821 1.00000
  Os3 Os 0.58821 0.58821 0.07512 1.00000
  Os4 Os 0.58821 0.07512 0.58821 1.00000
  Os5 Os 0.92488 0.41179 0.41179 1.00000
  Os6 Os 0.41179 0.92488 0.41179 1.00000
  Os7 Os 0.41179 0.41179 0.92488 1.00000
Get direct link