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TlTePd3Se

Alexandria ALEX

Alex-ID: agm005044643 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TlTePd3Se
Alex-ID
agm005044643
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
283.20
ų
Cell a
5.8147
Å
Cell b
5.8492
Å
Cell c
8.8253
Å
α angle
109.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTePd3Se
Tl
2.00 · 16.7%
Te
2.00 · 16.7%
Pd
6.00 · 50.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.2299
eV/atom
Corrected total energy
-51.9124
eV
Raw total energy
-51.9123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.4360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_391_spg63

Decomposition

Tl2Pd3Se2 Te2Pd3

Computed at

2022-07-09 18:40:17.240328

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: agm005044643).

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 agm005044643
data_agm005044643
_cell_length_a     5.81470
_cell_length_b     5.84919
_cell_length_c     8.82527
_cell_angle_alpha  109.35308
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.19852
_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
  Tl1 Tl 0.75000 0.25118 0.50236 1.00000
  Tl2 Tl 0.25000 0.74882 0.49764 1.00000
  Te1 Te 0.25000 0.10049 0.20098 1.00000
  Te2 Te 0.75000 0.89951 0.79902 1.00000
  Pd1 Pd 0.25000 0.25680 0.51360 1.00000
  Pd2 Pd 0.00000 0.25533 1.00000 1.00000
  Pd3 Pd 0.50000 0.74467 0.00000 1.00000
  Pd4 Pd 0.50000 0.25533 1.00000 1.00000
  Pd5 Pd 0.00000 0.74467 0.00000 1.00000
  Pd6 Pd 0.75000 0.74320 0.48640 1.00000
  Se1 Se 0.25000 0.40541 0.81081 1.00000
  Se2 Se 0.75000 0.59459 0.18919 1.00000
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