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Ca2Pr2Mg(PdO4)3

Alexandria ALEX

Alex-ID: agm010861550 · Space group: P1 (#1)

Basic Information

Formula
Ca2Pr2Mg(PdO4)3
Alex-ID
agm010861550
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
247.52
ų
Cell a
5.5069
Å
Cell b
5.7162
Å
Cell c
7.8635
Å
α angle
89.70
°
β angle
90.01
°
γ angle
89.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr2Mg(PdO4)3
Ca
2.00 · 10.0%
Pr
2.00 · 10.0%
Mg
1.00 · 5.0%
Pd
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-2.3154
eV/atom
Corrected total energy
-136.5516
eV
Raw total energy
-128.1241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1182
eV
DOS at Fermi level
5.5959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca6PdO8 Ca2Pd3O8 Pr2MgPdO6

Computed at

2024-05-14 23:05:10.760972

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: agm010861550).

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 agm010861550
data_agm010861550
_cell_length_a     5.50688
_cell_length_b     5.71624
_cell_length_c     7.86347
_cell_angle_alpha  89.69961
_cell_angle_beta   90.00956
_cell_angle_gamma  89.70233
_cell_volume       247.52444
_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 0.51087 0.44308 0.23517 1.00000
  Ca2 Ca 0.02141 0.06682 0.76604 1.00000
  Pr1 Pr 0.97948 0.93622 0.23657 1.00000
  Pr2 Pr 0.48835 0.55369 0.76218 1.00000
  Mg1 Mg 0.00000 0.49539 0.00084 1.00000
  Pd1 Pd 0.49981 0.00170 0.50051 1.00000
  Pd2 Pd 0.99949 0.49845 0.49970 1.00000
  Pd3 Pd 0.50063 0.00137 0.99915 1.00000
  O1 O 0.09901 0.53127 0.25342 1.00000
  O2 O 0.39603 0.04169 0.25054 1.00000
  O3 O 0.90496 0.46591 0.74693 1.00000
  O4 O 0.61126 0.96500 0.74928 1.00000
  O5 O 0.30471 0.29530 0.95696 1.00000
  O6 O 0.19998 0.79477 0.56514 1.00000
  O7 O 0.69761 0.70357 0.43699 1.00000
  O8 O 0.79772 0.19914 0.04043 1.00000
  O9 O 0.69638 0.70509 0.04569 1.00000
  O10 O 0.79374 0.21129 0.43334 1.00000
  O11 O 0.29516 0.29007 0.56510 1.00000
  O12 O 0.20341 0.80018 0.95601 1.00000
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