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Th3TlPd12

Alexandria ALEX

Alex-ID: agm005909397 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Th3TlPd12
Alex-ID
agm005909397
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
293.98
ų
Cell a
4.1962
Å
Cell b
4.1962
Å
Cell c
16.6954
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3TlPd12
Th
3.00 · 18.8%
Tl
1.00 · 6.3%
Pd
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7889
eV/atom
Corrected total energy
-99.5697
eV
Raw total energy
-99.5697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Th3TlPd12

Computed at

2023-07-23 19:32:15.577021

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: agm005909397).

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 agm005909397
data_agm005909397
_cell_length_a     4.19623
_cell_length_b     4.19623
_cell_length_c     16.69542
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.97921
_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 0.00000 0.00000 0.24280 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.00000 0.75720 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.24861 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.50000 0.50000 0.75139 1.00000
  Pd5 Pd 0.50000 0.00000 0.12349 1.00000
  Pd6 Pd 0.50000 0.00000 0.37394 1.00000
  Pd7 Pd 0.50000 0.00000 0.62606 1.00000
  Pd8 Pd 0.50000 0.00000 0.87651 1.00000
  Pd9 Pd 0.00000 0.50000 0.12349 1.00000
  Pd10 Pd 0.00000 0.50000 0.37394 1.00000
  Pd11 Pd 0.00000 0.50000 0.62606 1.00000
  Pd12 Pd 0.00000 0.50000 0.87651 1.00000
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