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Pr(In2Pd)2

Alexandria ALEX

Alex-ID: agm005282884 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Pr(In2Pd)2
Alex-ID
agm005282884
Elements
3
Sites
70
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
1,551.37
ų
Cell a
4.6188
Å
Cell b
10.0346
Å
Cell c
33.4725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(In2Pd)2
Pr
10.00 · 14.3%
In
40.00 · 57.1%
Pd
20.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5588
eV/atom
Corrected total energy
-301.6004
eV
Raw total energy
-301.6004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
25.8155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_301_spg26

Decomposition

Pr(In2Pd)2

Computed at

2023-04-19 19:56:48.654451

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: agm005282884).

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 agm005282884
data_agm005282884
_cell_length_a     4.61880
_cell_length_b     10.03457
_cell_length_c     33.47252
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1551.37385
_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 0.50000 0.95767 0.63922 1.00000
  Pr2 Pr 0.50000 0.04233 0.13922 1.00000
  Pr3 Pr 0.50000 0.82681 0.33743 1.00000
  Pr4 Pr 0.50000 0.17319 0.83743 1.00000
  Pr5 Pr 0.50000 0.78520 0.93850 1.00000
  Pr6 Pr 0.50000 0.21480 0.43850 1.00000
  Pr7 Pr 0.00000 0.70268 0.49981 1.00000
  Pr8 Pr 0.00000 0.29732 0.99981 1.00000
  Pr9 Pr 0.00000 0.45591 0.69844 1.00000
  Pr10 Pr 0.00000 0.54409 0.19844 1.00000
  In1 In 0.50000 0.96636 0.75034 1.00000
  In2 In 0.50000 0.03364 0.25034 1.00000
  In3 In 0.50000 0.87844 0.43943 1.00000
  In4 In 0.50000 0.12156 0.93943 1.00000
  In5 In 0.50000 0.82715 0.83386 1.00000
  In6 In 0.50000 0.17285 0.33386 1.00000
  In7 In 0.50000 0.80641 0.05208 1.00000
  In8 In 0.50000 0.19359 0.55208 1.00000
  In9 In 0.50000 0.71238 0.56758 1.00000
  In10 In 0.50000 0.28762 0.06758 1.00000
  In11 In 0.50000 0.61553 0.65123 1.00000
  In12 In 0.50000 0.38447 0.15123 1.00000
  In13 In 0.50000 0.52832 0.86169 1.00000
  In14 In 0.50000 0.47168 0.36169 1.00000
  In15 In 0.50000 0.47013 0.50826 1.00000
  In16 In 0.50000 0.52987 0.00826 1.00000
  In17 In 0.50000 0.44806 0.77092 1.00000
  In18 In 0.50000 0.55194 0.27092 1.00000
  In19 In 0.50000 0.30918 0.64050 1.00000
  In20 In 0.50000 0.69082 0.14050 1.00000
  In21 In 0.00000 0.97957 0.89031 1.00000
  In22 In 0.00000 0.02043 0.39031 1.00000
  In23 In 0.00000 0.95150 0.57036 1.00000
  In24 In 0.00000 0.04850 0.07036 1.00000
  In25 In 0.00000 0.94800 0.98615 1.00000
  In26 In 0.00000 0.05200 0.48615 1.00000
  In27 In 0.00000 0.87840 0.18381 1.00000
  In28 In 0.00000 0.12160 0.68381 1.00000
  In29 In 0.00000 0.80841 0.69525 1.00000
  In30 In 0.00000 0.19159 0.19525 1.00000
  In31 In 0.00000 0.79597 0.26938 1.00000
  In32 In 0.00000 0.20403 0.76938 1.00000
  In33 In 0.00000 0.67357 0.78083 1.00000
  In34 In 0.00000 0.32643 0.28083 1.00000
  In35 In 0.00000 0.56229 0.93637 1.00000
  In36 In 0.00000 0.43771 0.43637 1.00000
  In37 In 0.00000 0.46676 0.58285 1.00000
  In38 In 0.00000 0.53324 0.08285 1.00000
  In39 In 0.00000 0.29906 0.89462 1.00000
  In40 In 0.00000 0.70094 0.39462 1.00000
  Pd1 Pd 0.50000 0.93897 0.51972 1.00000
  Pd2 Pd 0.50000 0.06103 0.01972 1.00000
  Pd3 Pd 0.50000 0.77727 0.22055 1.00000
  Pd4 Pd 0.50000 0.22273 0.72055 1.00000
  Pd5 Pd 0.50000 0.69820 0.73058 1.00000
  Pd6 Pd 0.50000 0.30180 0.23058 1.00000
  Pd7 Pd 0.50000 0.39429 0.93405 1.00000
  Pd8 Pd 0.50000 0.60571 0.43405 1.00000
  Pd9 Pd 0.00000 0.95325 0.80580 1.00000
  Pd10 Pd 0.00000 0.04675 0.30580 1.00000
  Pd11 Pd 0.00000 0.79649 0.10447 1.00000
  Pd12 Pd 0.00000 0.20351 0.60447 1.00000
  Pd13 Pd 0.00000 0.71567 0.61553 1.00000
  Pd14 Pd 0.00000 0.28433 0.11553 1.00000
  Pd15 Pd 0.00000 0.70810 0.86496 1.00000
  Pd16 Pd 0.00000 0.29190 0.36496 1.00000
  Pd17 Pd 0.00000 0.68450 0.01290 1.00000
  Pd18 Pd 0.00000 0.31550 0.51290 1.00000
  Pd19 Pd 0.00000 0.42391 0.81975 1.00000
  Pd20 Pd 0.00000 0.57609 0.31975 1.00000
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