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TbAgSO

Alexandria ALEX

Alex-ID: agm005216632 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbAgSO
Alex-ID
agm005216632
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.83
ų
Cell a
3.9513
Å
Cell b
3.9513
Å
Cell c
10.8073
Å
α angle
79.47
°
β angle
79.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAgSO
Tb
2.00 · 25.0%
Ag
2.00 · 25.0%
S
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-2.2868
eV/atom
Corrected total energy
-51.4326
eV
Raw total energy
-48.7011
eV

Electronic Structure

Indirect band gap
1.0232
eV
Direct band gap
1.0232
eV
DOS at Fermi level
-0.0065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

Tb2SO2 Ag2S

Computed at

2022-08-07 14:58:12.647408

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: agm005216632).

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 agm005216632
data_agm005216632
_cell_length_a     3.95128
_cell_length_b     3.95128
_cell_length_c     10.80730
_cell_angle_alpha  79.46675
_cell_angle_beta   79.46675
_cell_angle_gamma  60.00000
_cell_volume       142.83222
_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 0.62220 0.62220 0.13340 1.00000
  Tb2 Tb 0.37780 0.37780 0.86660 1.00000
  Ag1 Ag 0.80595 0.80595 0.58216 1.00000
  Ag2 Ag 0.19405 0.19405 0.41784 1.00000
  S1 S 0.10154 0.10154 0.69538 1.00000
  S2 S 0.89846 0.89846 0.30462 1.00000
  O1 O 0.69337 0.69337 0.91988 1.00000
  O2 O 0.30663 0.30663 0.08012 1.00000
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