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Sr4AcPd2

Alexandria ALEX

Alex-ID: agm096554909 · Space group: Pm (#6)

Basic Information

Formula
Sr4AcPd2
Alex-ID
agm096554909
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
296.35
ų
Cell a
4.4163
Å
Cell b
6.3321
Å
Cell c
10.9861
Å
α angle
74.71
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4AcPd2
Sr
4.00 · 57.1%
Ac
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-0.3132
eV/atom
Corrected total energy
-23.4444
eV
Raw total energy
-23.4444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2016
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_322_spg139

Decomposition

Sr5Pd2 Sr6Pd Sr3(AcPd)4

Computed at

2025-04-11 12:56:16

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: agm096554909).

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 agm096554909
data_agm096554909
_cell_length_a     4.41627
_cell_length_b     6.33212
_cell_length_c     10.98608
_cell_angle_alpha  74.71116
_cell_angle_beta   89.97958
_cell_angle_gamma  90.00174
_cell_volume       296.34532
_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
  Sr1 Sr 0.14249 0.32296 0.17252 1.00000
  Sr2 Sr 0.14304 0.12304 0.63008 1.00000
  Sr3 Sr 0.64326 0.72748 0.40164 1.00000
  Sr4 Sr 0.64289 0.54190 0.78657 1.00000
  Ac1 Ac 0.64251 0.92681 0.00951 1.00000
  Pd1 Pd 0.14273 0.21907 0.90754 1.00000
  Pd2 Pd 0.14307 0.63874 0.59214 1.00000
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