Pr4Th(SiPd)10

Alexandria ALEX

Alex-ID: agm021088522 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula

Pr4Th(SiPd)10

Alex-ID

agm021088522

Elements

Sites

Space group

I4/mmm (#139)

Crystal system

tetragonal

Volume

452.06

Å³

Cell a

25.3529

Cell b

25.3529

Cell c

25.3529

α angle

170.41

β angle

170.41

γ angle

13.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr4Th(SiPd)10

4.00 · 16.0%

1.00 · 4.0%

10.00 · 40.0%

Energy & Stability

Energy above hull

0.0034

eV/atom

Formation energy

-0.9323

eV/atom

Corrected total energy

-156.0235

Raw total energy

-156.0235

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0054

DOS at Fermi level

13.2135

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

PrTh(SiPd)4 Pr(SiPd)2

Computed at

2025-02-03 19:51:23

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: agm021088522).

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 agm021088522
data_agm021088522
_cell_length_a     25.35290
_cell_length_b     25.35290
_cell_length_c     25.35290
_cell_angle_alpha  170.41233
_cell_angle_beta   170.41233
_cell_angle_gamma  13.57493
_cell_volume       452.05967
_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
  Pr1 Pr 0.59961 0.59961 0.00000 1.00000
  Pr2 Pr 0.20013 0.20013 0.00000 1.00000
  Pr3 Pr 0.79987 0.79987 0.00000 1.00000
  Pr4 Pr 0.40039 0.40039 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.52357 0.52357 0.00000 1.00000
  Si2 Si 0.12383 0.12383 0.00000 1.00000
  Si3 Si 0.72364 0.72364 0.00000 1.00000
  Si4 Si 0.32382 0.32382 0.00000 1.00000
  Si5 Si 0.92346 0.92346 0.00000 1.00000
  Si6 Si 0.07654 0.07654 0.00000 1.00000
  Si7 Si 0.67618 0.67618 0.00000 1.00000
  Si8 Si 0.27636 0.27636 0.00000 1.00000
  Si9 Si 0.87617 0.87617 0.00000 1.00000
  Si10 Si 0.47643 0.47643 0.00000 1.00000
  Pd1 Pd 0.54956 0.04956 0.50000 1.00000
  Pd2 Pd 0.15000 0.65000 0.50000 1.00000
  Pd3 Pd 0.75000 0.25000 0.50000 1.00000
  Pd4 Pd 0.35000 0.85000 0.50000 1.00000
  Pd5 Pd 0.95044 0.45044 0.50000 1.00000
  Pd6 Pd 0.04956 0.54956 0.50000 1.00000
  Pd7 Pd 0.65000 0.15000 0.50000 1.00000
  Pd8 Pd 0.25000 0.75000 0.50000 1.00000
  Pd9 Pd 0.85000 0.35000 0.50000 1.00000
  Pd10 Pd 0.45044 0.95044 0.50000 1.00000

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