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Tb3Te2Pt

Alexandria ALEX

Alex-ID: agm005755685 · Space group: Fddd (#70)

Basic Information

Formula
Tb3Te2Pt
Alex-ID
agm005755685
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
684.87
ų
Cell a
7.5365
Å
Cell b
7.5365
Å
Cell c
13.4614
Å
α angle
100.99
°
β angle
100.99
°
γ angle
108.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Te2Pt
Tb
12.00 · 50.0%
Te
8.00 · 33.3%
Pt
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-1.3000
eV/atom
Corrected total energy
-136.2741
eV
Raw total energy
-136.2741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
17.0898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2914_spg15

Decomposition

Tb6Te5Pt TbPt

Computed at

2023-08-25 06:03:20.700442

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: agm005755685).

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 agm005755685
data_agm005755685
_cell_length_a     7.53650
_cell_length_b     7.53650
_cell_length_c     13.46135
_cell_angle_alpha  100.98899
_cell_angle_beta   100.98899
_cell_angle_gamma  108.60517
_cell_volume       684.87343
_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 0.16085 0.69070 0.82019 1.00000
  Tb2 Tb 0.65934 0.12949 0.82019 1.00000
  Tb3 Tb 0.08915 0.05930 0.67981 1.00000
  Tb4 Tb 0.59066 0.62051 0.67981 1.00000
  Tb5 Tb 0.03330 0.53330 0.50000 1.00000
  Tb6 Tb 0.46670 0.96670 0.50000 1.00000
  Tb7 Tb 0.37949 0.40934 0.32019 1.00000
  Tb8 Tb 0.94070 0.91085 0.32019 1.00000
  Tb9 Tb 0.87051 0.34066 0.17981 1.00000
  Tb10 Tb 0.30930 0.83915 0.17981 1.00000
  Tb11 Tb 0.21670 0.21670 1.00000 1.00000
  Tb12 Tb 0.78330 0.78330 0.00000 1.00000
  Te1 Te 0.99536 0.49536 0.99071 1.00000
  Te2 Te 0.42125 0.42125 0.84250 1.00000
  Te3 Te 0.82875 0.32875 0.65750 1.00000
  Te4 Te 0.25464 0.25464 0.50929 1.00000
  Te5 Te 0.74536 0.74536 0.49071 1.00000
  Te6 Te 0.67125 0.17125 0.34250 1.00000
  Te7 Te 0.57875 0.57875 0.15750 1.00000
  Te8 Te 0.50464 0.00464 0.00929 1.00000
  Pt1 Pt 0.91632 0.91632 0.83265 1.00000
  Pt2 Pt 0.33368 0.83368 0.66735 1.00000
  Pt3 Pt 0.16632 0.66632 0.33265 1.00000
  Pt4 Pt 0.08368 0.08368 0.16735 1.00000
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