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Th3Te2Pd

Alexandria ALEX

Alex-ID: agm005758538 · Space group: C2/m (#12)

Basic Information

Formula
Th3Te2Pd
Alex-ID
agm005758538
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.53
ų
Cell a
7.6090
Å
Cell b
7.7743
Å
Cell c
7.5788
Å
α angle
80.57
°
β angle
59.87
°
γ angle
70.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Te2Pd
Th
6.00 · 50.0%
Te
4.00 · 33.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.9365
eV/atom
Corrected total energy
-78.7252
eV
Raw total energy
-78.7252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
10.9360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

ThTe ThPd

Computed at

2023-08-24 04:55:10.553647

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: agm005758538).

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 agm005758538
data_agm005758538
_cell_length_a     7.60901
_cell_length_b     7.77434
_cell_length_c     7.57884
_cell_angle_alpha  80.57479
_cell_angle_beta   59.86826
_cell_angle_gamma  70.96037
_cell_volume       366.53318
_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
  Th1 Th 0.56874 0.22508 0.35682 1.00000
  Th2 Th 0.71493 0.78453 0.00000 1.00000
  Th3 Th 0.43126 0.77492 0.64318 1.00000
  Th4 Th 0.07444 0.77492 0.35682 1.00000
  Th5 Th 0.92556 0.22508 0.64318 1.00000
  Th6 Th 0.28507 0.21547 1.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.84557 0.50000 0.30886 1.00000
  Te4 Te 0.15443 0.50000 0.69114 1.00000
  Pd1 Pd 0.33177 1.00000 0.33646 1.00000
  Pd2 Pd 0.66823 0.00000 0.66354 1.00000
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