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ThAgTe3Pd

Alexandria ALEX

Alex-ID: agm005035656 · Space group: P2_1/m (#11)

Basic Information

Formula
ThAgTe3Pd
Alex-ID
agm005035656
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
337.80
ų
Cell a
4.3721
Å
Cell b
8.4120
Å
Cell c
9.2128
Å
α angle
94.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAgTe3Pd
Th
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.6433
eV/atom
Corrected total energy
-57.5028
eV
Raw total energy
-57.5028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
9.0999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

ThTe2 ThTe3 Te2Pd3 Ag

Computed at

2022-07-09 15:21:41.154260

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: agm005035656).

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 agm005035656
data_agm005035656
_cell_length_a     4.37209
_cell_length_b     8.41203
_cell_length_c     9.21284
_cell_angle_alpha  94.47083
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.80006
_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 0.25000 0.14261 0.25035 1.00000
  Th2 Th 0.75000 0.85739 0.74965 1.00000
  Ag1 Ag 0.25000 0.62748 0.16948 1.00000
  Ag2 Ag 0.75000 0.37252 0.83052 1.00000
  Te1 Te 0.75000 0.89362 0.12597 1.00000
  Te2 Te 0.25000 0.10638 0.87403 1.00000
  Te3 Te 0.25000 0.74162 0.47812 1.00000
  Te4 Te 0.75000 0.25838 0.52188 1.00000
  Te5 Te 0.75000 0.38969 0.14865 1.00000
  Te6 Te 0.25000 0.61031 0.85135 1.00000
  Pd1 Pd 0.25000 0.07543 0.56946 1.00000
  Pd2 Pd 0.75000 0.92457 0.43054 1.00000
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