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Ca2AcPdO5

Alexandria ALEX

Alex-ID: agm005175778 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ca2AcPdO5
Alex-ID
agm005175778
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
254.96
ų
Cell a
6.5064
Å
Cell b
6.5064
Å
Cell c
7.5788
Å
α angle
115.42
°
β angle
115.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AcPdO5
Ca
4.00 · 22.2%
Ac
2.00 · 11.1%
Pd
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3107
eV/atom
Formation energy
-2.4974
eV/atom
Corrected total energy
-121.1462
eV
Raw total energy
-114.1233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
9.9289
Total magnetisation
2.0769
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Ca6PdO8 CaAc2PdO6 Ac2Pd2O5 CaO

Computed at

2023-01-17 07:56:16.318531

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: agm005175778).

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 agm005175778
data_agm005175778
_cell_length_a     6.50640
_cell_length_b     6.50640
_cell_length_c     7.57881
_cell_angle_alpha  115.41993
_cell_angle_beta   115.41993
_cell_angle_gamma  90.00000
_cell_volume       254.95585
_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 0.16856 0.33144 0.00000 1.00000
  Ca2 Ca 0.66856 0.16856 0.00000 1.00000
  Ca3 Ca 0.33144 0.83144 0.00000 1.00000
  Ca4 Ca 0.83144 0.66856 0.00000 1.00000
  Ac1 Ac 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  O1 O 0.97847 0.47847 0.26164 1.00000
  O2 O 0.71683 0.21683 0.73836 1.00000
  O3 O 0.02153 0.52153 0.73836 1.00000
  O4 O 0.21683 0.02153 0.73836 1.00000
  O5 O 0.52153 0.71683 0.73836 1.00000
  O6 O 0.78317 0.97847 0.26164 1.00000
  O7 O 0.47847 0.28317 0.26164 1.00000
  O8 O 0.28317 0.78317 0.26164 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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