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TbSm5Ag6

Alexandria ALEX

Alex-ID: agm063142245 · Space group: Immm (#71)

Basic Information

Formula
TbSm5Ag6
Alex-ID
agm063142245
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
304.89
ų
Cell a
9.0794
Å
Cell b
9.0794
Å
Cell c
9.0794
Å
α angle
146.46
°
β angle
131.93
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm5Ag6
Tb
1.00 · 8.3%
Sm
5.00 · 41.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.2805
eV/atom
Corrected total energy
-48.7238
eV
Raw total energy
-48.7238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.8495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_293_spg12

Decomposition

TbSm4Ag5 SmAg

Computed at

2024-11-01 12:14:07.704474

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: agm063142245).

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 agm063142245
data_agm063142245
_cell_length_a     9.07941
_cell_length_b     9.07941
_cell_length_c     9.07941
_cell_angle_alpha  146.45741
_cell_angle_beta   131.92991
_cell_angle_gamma  59.88770
_cell_volume       304.88974
_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 0.50000 0.50000 1.00000
  Sm1 Sm 0.16747 0.16747 0.00000 1.00000
  Sm2 Sm 0.33416 0.83416 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.66584 0.16584 0.50000 1.00000
  Sm5 Sm 0.83253 0.83253 0.00000 1.00000
  Ag1 Ag 0.08148 0.33502 0.74646 1.00000
  Ag2 Ag 0.58856 0.33502 0.25354 1.00000
  Ag3 Ag 0.24272 0.00000 0.24272 1.00000
  Ag4 Ag 0.75728 0.00000 0.75728 1.00000
  Ag5 Ag 0.41144 0.66498 0.74646 1.00000
  Ag6 Ag 0.91852 0.66498 0.25354 1.00000
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