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TbIn3Pt2

Alexandria ALEX

Alex-ID: agm005604501 · Space group: C2/m (#12)

Basic Information

Formula
TbIn3Pt2
Alex-ID
agm005604501
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.28
ų
Cell a
4.0483
Å
Cell b
9.5425
Å
Cell c
11.3477
Å
α angle
108.06
°
β angle
90.00
°
γ angle
102.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbIn3Pt2
Tb
3.00 · 16.7%
In
9.00 · 50.0%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.5733
eV/atom
Corrected total energy
-85.6712
eV
Raw total energy
-85.6712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0679
eV
DOS at Fermi level
8.4387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

In2Pt TbInPt

Computed at

2023-08-18 12:30:38.051490

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: agm005604501).

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 agm005604501
data_agm005604501
_cell_length_a     4.04832
_cell_length_b     9.54246
_cell_length_c     11.34770
_cell_angle_alpha  108.05602
_cell_angle_beta   90.00000
_cell_angle_gamma  102.24670
_cell_volume       406.27917
_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 0.16119 0.32239 0.69613 1.00000
  Tb2 Tb 0.83881 0.67761 0.30387 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  In1 In 0.03256 0.06511 0.33029 1.00000
  In2 In 0.96744 0.93489 0.66971 1.00000
  In3 In 0.21455 0.42910 0.39678 1.00000
  In4 In 0.78545 0.57090 0.60322 1.00000
  In5 In 0.62581 0.25162 0.20015 1.00000
  In6 In 0.37419 0.74838 0.79985 1.00000
  In7 In 0.50000 0.00000 0.50000 1.00000
  In8 In 0.32371 0.64742 0.03313 1.00000
  In9 In 0.67629 0.35258 0.96687 1.00000
  Pt1 Pt 0.22009 0.44019 0.15749 1.00000
  Pt2 Pt 0.77991 0.55981 0.84251 1.00000
  Pt3 Pt 0.47130 0.94259 0.16720 1.00000
  Pt4 Pt 0.52870 0.05741 0.83280 1.00000
  Pt5 Pt 0.36372 0.72743 0.52606 1.00000
  Pt6 Pt 0.63628 0.27257 0.47394 1.00000
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