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TbOsRu

Alexandria ALEX

Alex-ID: agm013439643 · Space group: Amm2 (#38)

Basic Information

Formula
TbOsRu
Alex-ID
agm013439643
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
217.31
ų
Cell a
5.3562
Å
Cell b
5.3562
Å
Cell c
8.8739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbOsRu
Tb
4.00 · 33.3%
Os
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.2933
eV/atom
Corrected total energy
-104.0714
eV
Raw total energy
-104.0714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
12.5624
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

TbOsRu

Computed at

2025-01-25 02:18:32

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: agm013439643).

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 agm013439643
data_agm013439643
_cell_length_a     5.35618
_cell_length_b     5.35618
_cell_length_c     8.87394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.39494
_cell_volume       217.30971
_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 0.66417 0.33583 0.31425 1.00000
  Tb2 Tb 0.33082 0.66918 0.18447 1.00000
  Tb3 Tb 0.33082 0.66918 0.81553 1.00000
  Tb4 Tb 0.66417 0.33583 0.68575 1.00000
  Os1 Os 0.98935 0.01065 0.25007 1.00000
  Os2 Os 0.98935 0.01065 0.74993 1.00000
  Os3 Os 0.66741 0.82764 0.50000 1.00000
  Os4 Os 0.17236 0.33259 0.50000 1.00000
  Ru1 Ru 0.18102 0.81898 0.50000 1.00000
  Ru2 Ru 0.34617 0.17172 0.00000 1.00000
  Ru3 Ru 0.82828 0.65383 0.00000 1.00000
  Ru4 Ru 0.83705 0.16295 0.00000 1.00000
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