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Tb2PtAu6

Alexandria ALEX

Alex-ID: agm005671798 · Space group: C2/m (#12)

Basic Information

Formula
Tb2PtAu6
Alex-ID
agm005671798
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.89
ų
Cell a
4.0025
Å
Cell b
7.1723
Å
Cell c
7.0854
Å
α angle
112.52
°
β angle
106.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PtAu6
Tb
2.00 · 22.2%
Pt
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.6072
eV/atom
Corrected total energy
-40.4816
eV
Raw total energy
-40.4816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0478
eV
DOS at Fermi level
2.7105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1953_spg12

Decomposition

Tb14Au51 Tb2Pt5Au TbAu3

Computed at

2023-07-09 18:02:40.045920

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: agm005671798).

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 agm005671798
data_agm005671798
_cell_length_a     4.00245
_cell_length_b     7.17235
_cell_length_c     7.08543
_cell_angle_alpha  112.52125
_cell_angle_beta   106.40605
_cell_angle_gamma  90.00000
_cell_volume       178.89100
_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 0.93990 0.18604 0.87979 1.00000
  Tb2 Tb 0.06010 0.81396 0.12021 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.39420 0.83037 0.78839 1.00000
  Au2 Au 0.60580 0.16963 0.21161 1.00000
  Au3 Au 0.72855 0.82534 0.45710 1.00000
  Au4 Au 0.16682 0.50291 0.33364 1.00000
  Au5 Au 0.27145 0.17466 0.54290 1.00000
  Au6 Au 0.83318 0.49709 0.66636 1.00000
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