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ThTlPd

Alexandria ALEX

Alex-ID: agm005674809 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
ThTlPd
Alex-ID
agm005674809
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
439.39
ų
Cell a
3.9191
Å
Cell b
7.9851
Å
Cell c
14.0403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTlPd
Th
6.00 · 33.3%
Tl
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.5365
eV/atom
Corrected total energy
-99.5455
eV
Raw total energy
-99.5455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8718_spg51

Decomposition

Th2TlPd2 Tl

Computed at

2023-06-18 05:57:33.370233

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: agm005674809).

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 agm005674809
data_agm005674809
_cell_length_a     3.91912
_cell_length_b     7.98510
_cell_length_c     14.04030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       439.38556
_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 0.22772 0.95027 1.00000
  Th2 Th 0.00000 0.77228 0.04973 1.00000
  Th3 Th 0.00000 0.22772 0.54973 1.00000
  Th4 Th 0.00000 0.77228 0.45027 1.00000
  Th5 Th 0.00000 0.15959 0.25000 1.00000
  Th6 Th 0.00000 0.84041 0.75000 1.00000
  Tl1 Tl 0.50000 0.43350 0.11456 1.00000
  Tl2 Tl 0.50000 0.56650 0.88544 1.00000
  Tl3 Tl 0.50000 0.43350 0.38544 1.00000
  Tl4 Tl 0.50000 0.56650 0.61456 1.00000
  Tl5 Tl 0.50000 0.81888 0.25000 1.00000
  Tl6 Tl 0.50000 0.18112 0.75000 1.00000
  Pd1 Pd 0.50000 0.06728 0.09323 1.00000
  Pd2 Pd 0.50000 0.93272 0.90677 1.00000
  Pd3 Pd 0.50000 0.06728 0.40677 1.00000
  Pd4 Pd 0.50000 0.93272 0.59323 1.00000
  Pd5 Pd 0.00000 0.55333 0.25000 1.00000
  Pd6 Pd 0.00000 0.44667 0.75000 1.00000
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