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Ca2PrPd3

Alexandria ALEX

Alex-ID: agm040284472 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2PrPd3
Alex-ID
agm040284472
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
274.05
ų
Cell a
5.0674
Å
Cell b
5.0674
Å
Cell c
12.3231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PrPd3
Ca
4.00 · 33.3%
Pr
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.7048
eV/atom
Corrected total energy
-57.1905
eV
Raw total energy
-57.1905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

Ca2PrPd3

Computed at

2025-04-15 04:16:35

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: agm040284472).

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 agm040284472
data_agm040284472
_cell_length_a     5.06744
_cell_length_b     5.06744
_cell_length_c     12.32306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       274.04824
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.33333 0.66667 0.16019 1.00000
  Ca3 Ca 0.66667 0.33333 0.83981 1.00000
  Ca4 Ca 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33333 0.66667 0.66766 1.00000
  Pr2 Pr 0.66667 0.33333 0.33234 1.00000
  Pd1 Pd 0.33333 0.66667 0.41403 1.00000
  Pd2 Pd 0.66667 0.33333 0.08756 1.00000
  Pd3 Pd 0.00000 0.00000 0.74831 1.00000
  Pd4 Pd 0.00000 0.00000 0.25169 1.00000
  Pd5 Pd 0.33333 0.66667 0.91244 1.00000
  Pd6 Pd 0.66667 0.33333 0.58597 1.00000
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