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Tb3AgOs

Alexandria ALEX

Alex-ID: agm005801409 · Space group: Fmmm (#69)

Basic Information

Formula
Tb3AgOs
Alex-ID
agm005801409
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
249.06
ų
Cell a
5.8950
Å
Cell b
5.8950
Å
Cell c
8.4593
Å
α angle
102.08
°
β angle
102.07
°
γ angle
113.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3AgOs
Tb
6.00 · 60.0%
Ag
2.00 · 20.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.2612
eV/atom
Corrected total energy
-58.5678
eV
Raw total energy
-58.5678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
9.0426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

Tb5AgOs2 TbAg

Computed at

2023-07-02 17:20:13.949110

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: agm005801409).

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 agm005801409
data_agm005801409
_cell_length_a     5.89498
_cell_length_b     5.89497
_cell_length_c     8.45930
_cell_angle_alpha  102.07816
_cell_angle_beta   102.07373
_cell_angle_gamma  113.55140
_cell_volume       249.06310
_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 0.30493 0.80494 0.10986 1.00000
  Tb2 Tb 0.69507 0.19506 0.89014 1.00000
  Tb3 Tb 0.07675 0.20602 0.28277 1.00000
  Tb4 Tb 0.92325 0.79398 0.71723 1.00000
  Tb5 Tb 0.70600 0.57680 0.28280 1.00000
  Tb6 Tb 0.29400 0.42320 0.71720 1.00000
  Ag1 Ag 0.70845 0.20845 0.50000 1.00000
  Ag2 Ag 0.29155 0.79155 0.50000 1.00000
  Os1 Os 0.25001 0.25001 1.00000 1.00000
  Os2 Os 0.74999 0.74999 0.00000 1.00000
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