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Tb3In2Pt7

Alexandria ALEX

Alex-ID: agm024320357 · Space group: R-3m (#166)

Basic Information

Formula
Tb3In2Pt7
Alex-ID
agm024320357
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.15
ų
Cell a
9.3808
Å
Cell b
9.3808
Å
Cell c
9.3808
Å
α angle
34.49
°
β angle
34.49
°
γ angle
34.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3In2Pt7
Tb
3.00 · 25.0%
In
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.8392
eV/atom
Corrected total energy
-72.1223
eV
Raw total energy
-72.1223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_90_spg166

Decomposition

TbInPt2 Tb8InPt24 TbPt2

Computed at

2025-05-16 12:49:54

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: agm024320357).

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 agm024320357
data_agm024320357
_cell_length_a     9.38080
_cell_length_b     9.38080
_cell_length_c     9.38080
_cell_angle_alpha  34.49053
_cell_angle_beta   34.49053
_cell_angle_gamma  34.49053
_cell_volume       236.14857
_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
  Tb2 Tb 0.14070 0.14070 0.14070 1.00000
  Tb3 Tb 0.85930 0.85930 0.85930 1.00000
  In1 In 0.33334 0.33334 0.33334 1.00000
  In2 In 0.66666 0.66666 0.66666 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.08269 0.58727 0.58727 1.00000
  Pt3 Pt 0.58727 0.58727 0.08269 1.00000
  Pt4 Pt 0.58727 0.08269 0.58727 1.00000
  Pt5 Pt 0.91731 0.41273 0.41273 1.00000
  Pt6 Pt 0.41273 0.91731 0.41273 1.00000
  Pt7 Pt 0.41273 0.41273 0.91731 1.00000
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