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Sr3(CaPd)2

Alexandria ALEX

Alex-ID: agm024091077 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(CaPd)2
Alex-ID
agm024091077
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.54
ų
Cell a
7.6722
Å
Cell b
7.6722
Å
Cell c
8.0339
Å
α angle
75.15
°
β angle
104.85
°
γ angle
146.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(CaPd)2
Sr
3.00 · 42.9%
Ca
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.3810
eV/atom
Corrected total energy
-22.1255
eV
Raw total energy
-22.1255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0802
eV
DOS at Fermi level
4.2523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Ca5Pd2 Sr5Pd2

Computed at

2025-06-09 02:46:33

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: agm024091077).

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 agm024091077
data_agm024091077
_cell_length_a     7.67218
_cell_length_b     7.67218
_cell_length_c     8.03386
_cell_angle_alpha  75.15369
_cell_angle_beta   104.84631
_cell_angle_gamma  146.64394
_cell_volume       250.54088
_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 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.29979 0.70021 0.20827 1.00000
  Sr3 Sr 0.70021 0.29979 0.79173 1.00000
  Ca1 Ca 0.42102 0.57898 0.81265 1.00000
  Ca2 Ca 0.57898 0.42102 0.18735 1.00000
  Pd1 Pd 0.92252 0.07748 0.07829 1.00000
  Pd2 Pd 0.07748 0.92252 0.92171 1.00000
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