Th(In2Pd)2

Alexandria ALEX

Alex-ID: agm005960672 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Th(In2Pd)2

Alex-ID

agm005960672

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

623.89

Å³

Cell a

4.6569

Cell b

7.2073

Cell c

18.5882

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Th(In2Pd)2

4.00 · 14.3%

16.00 · 57.1%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.0098

eV/atom

Formation energy

-0.4820

eV/atom

Corrected total energy

-129.0438

Raw total energy

-129.0438

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0249

DOS at Fermi level

11.7923

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_297_spg62

Decomposition

Th4In20Pd11 Th2In8Pd ThInPd

Computed at

2023-10-14 13:09:40

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: agm005960672).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005960672
data_agm005960672
_cell_length_a     4.65695
_cell_length_b     7.20730
_cell_length_c     18.58815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       623.89253
_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 0.75000 0.97948 0.63873 1.00000
  Th2 Th 0.25000 0.02052 0.36127 1.00000
  Th3 Th 0.25000 0.47948 0.86127 1.00000
  Th4 Th 0.75000 0.52052 0.13873 1.00000
  In1 In 0.25000 0.26849 0.69258 1.00000
  In2 In 0.75000 0.73151 0.30742 1.00000
  In3 In 0.75000 0.76849 0.80742 1.00000
  In4 In 0.25000 0.23151 0.19258 1.00000
  In5 In 0.25000 0.67607 0.68461 1.00000
  In6 In 0.75000 0.32393 0.31539 1.00000
  In7 In 0.75000 0.17607 0.81539 1.00000
  In8 In 0.25000 0.82393 0.18461 1.00000
  In9 In 0.25000 0.16024 0.53506 1.00000
  In10 In 0.75000 0.83976 0.46494 1.00000
  In11 In 0.75000 0.66024 0.96494 1.00000
  In12 In 0.25000 0.33976 0.03506 1.00000
  In13 In 0.25000 0.49862 0.42918 1.00000
  In14 In 0.75000 0.50138 0.57082 1.00000
  In15 In 0.75000 0.99862 0.07082 1.00000
  In16 In 0.25000 0.00138 0.92918 1.00000
  Pd1 Pd 0.25000 0.76350 0.53943 1.00000
  Pd2 Pd 0.75000 0.23650 0.46057 1.00000
  Pd3 Pd 0.75000 0.26350 0.96057 1.00000
  Pd4 Pd 0.25000 0.73650 0.03943 1.00000
  Pd5 Pd 0.25000 0.96713 0.78169 1.00000
  Pd6 Pd 0.75000 0.03287 0.21831 1.00000
  Pd7 Pd 0.75000 0.46713 0.71831 1.00000
  Pd8 Pd 0.25000 0.53287 0.28169 1.00000

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