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Ca3(AcPd2)2

Alexandria ALEX

Alex-ID: agm005684401 · Space group: P2_1/c (#14)

Basic Information

Formula
Ca3(AcPd2)2
Alex-ID
agm005684401
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
478.80
ų
Cell a
7.8407
Å
Cell b
8.0377
Å
Cell c
8.0188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(AcPd2)2
Ca
6.00 · 33.3%
Ac
4.00 · 22.2%
Pd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7281
eV/atom
Corrected total energy
-83.0944
eV
Raw total energy
-83.0944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1143
eV
DOS at Fermi level
7.1033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ca3(AcPd2)2

Computed at

2023-06-26 19:27:34.118785

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: agm005684401).

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 agm005684401
data_agm005684401
_cell_length_a     7.84068
_cell_length_b     8.03766
_cell_length_c     8.01878
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.65549
_cell_volume       478.79778
_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 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.74723 0.24979 0.82689 1.00000
  Ca4 Ca 0.75277 0.75021 0.32689 1.00000
  Ca5 Ca 0.25277 0.75021 0.17311 1.00000
  Ca6 Ca 0.24723 0.24979 0.67311 1.00000
  Ac1 Ac 0.57155 0.19522 0.32148 1.00000
  Ac2 Ac 0.92845 0.80478 0.82148 1.00000
  Ac3 Ac 0.42845 0.80478 0.67852 1.00000
  Ac4 Ac 0.07155 0.19522 0.17852 1.00000
  Pd1 Pd 0.85513 0.07757 0.52944 1.00000
  Pd2 Pd 0.64487 0.92243 0.02944 1.00000
  Pd3 Pd 0.14487 0.92243 0.47056 1.00000
  Pd4 Pd 0.35513 0.07757 0.97056 1.00000
  Pd5 Pd 0.87161 0.48399 0.12823 1.00000
  Pd6 Pd 0.62839 0.51601 0.62823 1.00000
  Pd7 Pd 0.12839 0.51601 0.87177 1.00000
  Pd8 Pd 0.37161 0.48399 0.37177 1.00000
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