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Th2In13Pd6

Alexandria ALEX

Alex-ID: agm007934945 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Th2In13Pd6
Alex-ID
agm007934945
Elements
3
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
457.08
ų
Cell a
8.8572
Å
Cell b
8.8572
Å
Cell c
13.6000
Å
α angle
61.84
°
β angle
61.84
°
γ angle
29.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2In13Pd6
Th
2.00 · 9.5%
In
13.00 · 61.9%
Pd
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.4253
eV/atom
Corrected total energy
-90.9386
eV
Raw total energy
-90.9386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C13_3_spg12

Decomposition

Th4In20Pd11 Th2In8Pd In7Pd3

Computed at

2024-03-07 13:17:36.501272

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: agm007934945).

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 agm007934945
data_agm007934945
_cell_length_a     8.85722
_cell_length_b     8.85722
_cell_length_c     13.60002
_cell_angle_alpha  61.83892
_cell_angle_beta   61.83892
_cell_angle_gamma  29.39285
_cell_volume       457.08279
_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 0.82692 0.82692 0.76790 1.00000
  Th2 Th 0.17308 0.17308 0.23210 1.00000
  In1 In 0.80028 0.80028 0.03726 1.00000
  In2 In 0.00301 0.00301 0.82991 1.00000
  In3 In 0.70110 0.70110 0.62475 1.00000
  In4 In 0.50739 0.50739 0.32926 1.00000
  In5 In 0.34694 0.34694 0.57302 1.00000
  In6 In 0.19972 0.19972 0.96274 1.00000
  In7 In 0.40693 0.40693 0.09488 1.00000
  In8 In 0.99699 0.99699 0.17009 1.00000
  In9 In 0.00000 0.00000 0.50000 1.00000
  In10 In 0.65306 0.65306 0.42698 1.00000
  In11 In 0.29890 0.29890 0.37525 1.00000
  In12 In 0.59307 0.59307 0.90512 1.00000
  In13 In 0.49261 0.49261 0.67074 1.00000
  Pd1 Pd 0.81704 0.81704 0.23347 1.00000
  Pd2 Pd 0.18296 0.18296 0.76653 1.00000
  Pd3 Pd 0.11575 0.11575 0.58199 1.00000
  Pd4 Pd 0.38384 0.38384 0.90091 1.00000
  Pd5 Pd 0.61616 0.61616 0.09909 1.00000
  Pd6 Pd 0.88425 0.88425 0.41801 1.00000
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