Navigation

HEAS Data Platform · Materials Science Database

Tb3B8Os3

Alexandria ALEX

Alex-ID: agm003376216 · Space group: Immm (#71)

Basic Information

Formula
Tb3B8Os3
Alex-ID
agm003376216
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
168.66
ų
Cell a
3.3565
Å
Cell b
7.3185
Å
Cell c
7.3185
Å
α angle
79.36
°
β angle
76.74
°
γ angle
76.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3B8Os3
Tb
3.00 · 21.4%
B
8.00 · 57.1%
Os
3.00 · 21.4%

Energy & Stability

Energy above hull
0.4665
eV/atom
Formation energy
-0.1092
eV/atom
Corrected total energy
-102.5352
eV
Raw total energy
-102.5352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_26_spg71

Decomposition

Tb(BOs)2 Tb2B6Os

Computed at

2022-02-08 23:32:19.520908

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: agm003376216).

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 agm003376216
data_agm003376216
_cell_length_a     3.35650
_cell_length_b     7.31853
_cell_length_c     7.31853
_cell_angle_alpha  79.35600
_cell_angle_beta   76.74324
_cell_angle_gamma  76.74324
_cell_volume       168.65923
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.78921 0.21079 0.21079 1.00000
  Tb3 Tb 0.21079 0.78921 0.78921 1.00000
  B1 B 0.63951 0.06523 0.65575 1.00000
  B2 B 0.36049 0.93477 0.34425 1.00000
  B3 B 0.63951 0.65575 0.06523 1.00000
  B4 B 0.36049 0.34425 0.93477 1.00000
  B5 B 0.80522 0.90025 0.48931 1.00000
  B6 B 0.19478 0.09975 0.51069 1.00000
  B7 B 0.80522 0.48931 0.90025 1.00000
  B8 B 0.19478 0.51069 0.09975 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.76288 0.23712 1.00000
  Os3 Os 0.00000 0.23712 0.76288 1.00000
Get direct link