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Te3Pt2

Alexandria ALEX

Alex-ID: agm005507794 · Space group: Fdd2 (#43)

Basic Information

Formula
Te3Pt2
Alex-ID
agm005507794
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
264.37
ų
Cell a
8.7424
Å
Cell b
7.2839
Å
Cell c
6.8872
Å
α angle
76.13
°
β angle
53.98
°
γ angle
49.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3Pt2
Te
6.00 · 60.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
-0.2145
eV/atom
Corrected total energy
-45.3472
eV
Raw total energy
-45.3471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1545
eV
DOS at Fermi level
2.5627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_572_spg43

Decomposition

Te3Pt2

Computed at

2023-03-20 13:22:10.296564

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: agm005507794).

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 agm005507794
data_agm005507794
_cell_length_a     8.74245
_cell_length_b     7.28395
_cell_length_c     6.88719
_cell_angle_alpha  76.12573
_cell_angle_beta   53.98485
_cell_angle_gamma  49.88942
_cell_volume       264.36849
_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
  Te1 Te 0.34064 0.31244 0.73784 1.00000
  Te2 Te 0.60908 0.73784 0.31244 1.00000
  Te3 Te 0.93756 0.90936 0.64092 1.00000
  Te4 Te 0.51216 0.64092 0.90936 1.00000
  Te5 Te 0.88205 0.11795 0.11795 1.00000
  Te6 Te 0.13205 0.36795 0.36795 1.00000
  Pt1 Pt 0.40104 0.49699 0.33478 1.00000
  Pt2 Pt 0.76719 0.33478 0.49699 1.00000
  Pt3 Pt 0.75301 0.84896 0.48281 1.00000
  Pt4 Pt 0.91522 0.48281 0.84896 1.00000
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