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TbSm3(InAg2)4

Alexandria ALEX

Alex-ID: agm046544892 · Space group: R-3m (#166)

Basic Information

Formula
TbSm3(InAg2)4
Alex-ID
agm046544892
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
352.75
ų
Cell a
16.4264
Å
Cell b
16.4264
Å
Cell c
16.4264
Å
α angle
17.58
°
β angle
17.58
°
γ angle
17.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm3(InAg2)4
Tb
1.00 · 6.3%
Sm
3.00 · 18.8%
In
4.00 · 25.0%
Ag
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.3412
eV/atom
Corrected total energy
-58.1505
eV
Raw total energy
-58.1505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0607
eV
DOS at Fermi level
8.7098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

SmInAg2 TbInAg2

Computed at

2025-02-04 07:11:31

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: agm046544892).

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 agm046544892
data_agm046544892
_cell_length_a     16.42642
_cell_length_b     16.42642
_cell_length_c     16.42642
_cell_angle_alpha  17.57567
_cell_angle_beta   17.57567
_cell_angle_gamma  17.57567
_cell_volume       352.74800
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.25027 0.25027 0.25027 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.74973 0.74973 0.74973 1.00000
  In1 In 0.87524 0.87524 0.87524 1.00000
  In2 In 0.12476 0.12476 0.12476 1.00000
  In3 In 0.37487 0.37487 0.37487 1.00000
  In4 In 0.62513 0.62513 0.62513 1.00000
  Ag1 Ag 0.18705 0.18705 0.18705 1.00000
  Ag2 Ag 0.43680 0.43680 0.43680 1.00000
  Ag3 Ag 0.68609 0.68609 0.68609 1.00000
  Ag4 Ag 0.93767 0.93767 0.93767 1.00000
  Ag5 Ag 0.81295 0.81295 0.81295 1.00000
  Ag6 Ag 0.06233 0.06233 0.06233 1.00000
  Ag7 Ag 0.31391 0.31391 0.31391 1.00000
  Ag8 Ag 0.56320 0.56320 0.56320 1.00000
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