Pr14(As8Pd11)3

Alexandria ALEX

Alex-ID: agm007870171 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Pr14(As8Pd11)3

Alex-ID

agm007870171

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

1,380.08

Å³

Cell a

12.7986

Cell b

12.7986

Cell c

28.0432

α angle

68.60

β angle

68.60

γ angle

18.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr14(As8Pd11)3

14.00 · 19.7%

24.00 · 33.8%

33.00 · 46.5%

Energy & Stability

Energy above hull

0.0039

eV/atom

Formation energy

-0.8971

eV/atom

Corrected total energy

-413.6197

Raw total energy

-413.6197

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0015

DOS at Fermi level

38.8166

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A14B24C33_0_spg8

Decomposition

Pr(AsPd)2 Pr7As12Pd17 PrAs

Computed at

2024-11-21 22:12:08.520102

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: agm007870171).

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 agm007870171
data_agm007870171
_cell_length_a     12.79861
_cell_length_b     12.79861
_cell_length_c     28.04316
_cell_angle_alpha  68.60252
_cell_angle_beta   68.60252
_cell_angle_gamma  18.86647
_cell_volume       1380.08228
_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 0.42014 0.42014 0.63037 1.00000
  Pr2 Pr 0.41731 0.41731 0.13097 1.00000
  Pr3 Pr 0.58196 0.58196 0.86888 1.00000
  Pr4 Pr 0.58155 0.58155 0.37023 1.00000
  Pr5 Pr 0.23092 0.23092 0.65438 1.00000
  Pr6 Pr 0.23287 0.23287 0.15635 1.00000
  Pr7 Pr 0.76734 0.76734 0.84303 1.00000
  Pr8 Pr 0.76653 0.76653 0.34394 1.00000
  Pr9 Pr 0.50041 0.50041 0.74931 1.00000
  Pr10 Pr 0.49933 0.49933 0.25067 1.00000
  Pr11 Pr 0.36608 0.36608 0.99956 1.00000
  Pr12 Pr 0.36302 0.36302 0.50198 1.00000
  Pr13 Pr 0.63425 0.63425 0.50087 1.00000
  Pr14 Pr 0.63400 0.63400 0.99946 1.00000
  As1 As 0.36596 0.36596 0.78828 1.00000
  As2 As 0.36501 0.36501 0.29049 1.00000
  As3 As 0.63522 0.63522 0.70654 1.00000
  As4 As 0.63393 0.63393 0.21016 1.00000
  As5 As 0.88604 0.88604 0.91347 1.00000
  As6 As 0.88574 0.88574 0.41539 1.00000
  As7 As 0.11690 0.11690 0.58627 1.00000
  As8 As 0.11394 0.11394 0.08573 1.00000
  As9 As 0.01176 0.01176 0.83317 1.00000
  As10 As 0.01121 0.01121 0.33457 1.00000
  As11 As 0.99208 0.99208 0.66605 1.00000
  As12 As 0.98803 0.98803 0.16627 1.00000
  As13 As 0.23365 0.23365 0.94024 1.00000
  As14 As 0.23343 0.23343 0.44142 1.00000
  As15 As 0.75867 0.75867 0.56356 1.00000
  As16 As 0.76624 0.76624 0.05897 1.00000
  As17 As 0.06178 0.06178 0.96191 1.00000
  As18 As 0.06164 0.06164 0.46372 1.00000
  As19 As 0.93781 0.93781 0.53864 1.00000
  As20 As 0.93793 0.93793 0.03763 1.00000
  As21 As 0.18829 0.18829 0.80916 1.00000
  As22 As 0.18813 0.18813 0.31042 1.00000
  As23 As 0.81229 0.81229 0.68905 1.00000
  As24 As 0.81100 0.81100 0.19042 1.00000
  Pd1 Pd 0.22053 0.22053 0.53544 1.00000
  Pd2 Pd 0.21952 0.21952 0.03516 1.00000
  Pd3 Pd 0.78055 0.78055 0.96406 1.00000
  Pd4 Pd 0.77982 0.77982 0.46506 1.00000
  Pd5 Pd 0.90895 0.90895 0.81936 1.00000
  Pd6 Pd 0.90861 0.90861 0.32107 1.00000
  Pd7 Pd 0.09428 0.09428 0.67929 1.00000
  Pd8 Pd 0.09029 0.09029 0.18025 1.00000
  Pd9 Pd 0.55541 0.55541 0.62477 1.00000
  Pd10 Pd 0.54644 0.54644 0.12724 1.00000
  Pd11 Pd 0.45330 0.45330 0.87201 1.00000
  Pd12 Pd 0.45272 0.45272 0.37399 1.00000
  Pd13 Pd 0.83741 0.83741 0.59599 1.00000
  Pd14 Pd 0.83831 0.83831 0.09695 1.00000
  Pd15 Pd 0.16143 0.16143 0.90235 1.00000
  Pd16 Pd 0.16108 0.16108 0.40384 1.00000
  Pd17 Pd 0.88967 0.88967 0.72778 1.00000
  Pd18 Pd 0.88792 0.88792 0.23002 1.00000
  Pd19 Pd 0.11209 0.11209 0.77051 1.00000
  Pd20 Pd 0.11145 0.11145 0.27098 1.00000
  Pd21 Pd 0.29356 0.29356 0.74430 1.00000
  Pd22 Pd 0.29419 0.29419 0.24579 1.00000
  Pd23 Pd 0.70544 0.70544 0.75396 1.00000
  Pd24 Pd 0.70452 0.70452 0.25491 1.00000
  Pd25 Pd 0.49981 0.49981 0.99989 1.00000
  Pd26 Pd 0.49962 0.49962 0.50099 1.00000
  Pd27 Pd 0.02620 0.02620 0.56480 1.00000
  Pd28 Pd 0.02524 0.02524 0.06326 1.00000
  Pd29 Pd 0.97443 0.97443 0.93631 1.00000
  Pd30 Pd 0.97428 0.97428 0.43786 1.00000
  Pd31 Pd 0.66357 0.66357 0.11205 1.00000
  Pd32 Pd 0.33629 0.33629 0.88700 1.00000
  Pd33 Pd 0.33555 0.33555 0.38886 1.00000

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