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Tb4InAg2

Alexandria ALEX

Alex-ID: agm005992359 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4InAg2
Alex-ID
agm005992359
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.62
ų
Cell a
5.1768
Å
Cell b
5.1768
Å
Cell c
8.7400
Å
α angle
72.77
°
β angle
72.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4InAg2
Tb
4.00 · 57.1%
Ag
2.00 · 28.6%
In
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-0.2003
eV/atom
Corrected total energy
-28.4038
eV
Raw total energy
-28.4038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9895
Total magnetisation
0.0084
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Tb2In TbAg

Computed at

2023-08-27 15:48:11

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: agm005992359).

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 agm005992359
data_agm005992359
_cell_length_a     5.17679
_cell_length_b     5.17679
_cell_length_c     8.74003
_cell_angle_alpha  72.77319
_cell_angle_beta   72.77320
_cell_angle_gamma  60.00016
_cell_volume       190.61596
_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 0.86878 0.86878 0.39367 1.00000
  Tb2 Tb 0.13122 0.13122 0.60633 1.00000
  Tb3 Tb 0.61463 0.61463 0.15611 1.00000
  Tb4 Tb 0.38537 0.38537 0.84389 1.00000
  Ag1 Ag 0.74372 0.74372 0.76885 1.00000
  Ag2 Ag 0.25628 0.25628 0.23115 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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