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Tb3(In2Ag)2

Alexandria ALEX

Alex-ID: agm005608416 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(In2Ag)2
Alex-ID
agm005608416
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.45
ų
Cell a
4.8814
Å
Cell b
6.0657
Å
Cell c
8.6313
Å
α angle
75.16
°
β angle
73.57
°
γ angle
66.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(In2Ag)2
Tb
3.00 · 33.3%
In
4.00 · 44.4%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.4137
eV/atom
Corrected total energy
-34.4013
eV
Raw total energy
-34.4013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Tb3In5 TbInAg TbIn3

Computed at

2023-06-26 15:55:11.315342

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: agm005608416).

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 agm005608416
data_agm005608416
_cell_length_a     4.88140
_cell_length_b     6.06574
_cell_length_c     8.63131
_cell_angle_alpha  75.15762
_cell_angle_beta   73.57423
_cell_angle_gamma  66.27328
_cell_volume       221.44689
_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 0.33022 0.68218 0.65738 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.66978 0.31782 0.34262 1.00000
  In1 In 0.26383 0.39460 0.07774 1.00000
  In2 In 0.73617 0.60540 0.92226 1.00000
  In3 In 0.04255 0.28745 0.62744 1.00000
  In4 In 0.95745 0.71255 0.37256 1.00000
  Ag1 Ag 0.39624 0.93403 0.27350 1.00000
  Ag2 Ag 0.60376 0.06597 0.72650 1.00000
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