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Sr4Ca8Pd

Alexandria ALEX

Alex-ID: agm098099701 · Space group: P1 (#1)

Basic Information

Formula
Sr4Ca8Pd
Alex-ID
agm098099701
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
558.56
ų
Cell a
4.0080
Å
Cell b
13.2853
Å
Cell c
12.4348
Å
α angle
58.81
°
β angle
85.53
°
γ angle
94.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ca8Pd
Sr
4.00 · 30.8%
Ca
8.00 · 61.5%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.0846
eV/atom
Corrected total energy
-29.0665
eV
Raw total energy
-29.0665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0556
eV
DOS at Fermi level
12.6323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

Ca3Pd Sr Ca

Computed at

2025-06-02 18:35:55

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: agm098099701).

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 agm098099701
data_agm098099701
_cell_length_a     4.00799
_cell_length_b     13.28532
_cell_length_c     12.43479
_cell_angle_alpha  58.81379
_cell_angle_beta   85.53497
_cell_angle_gamma  94.89276
_cell_volume       558.56081
_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 0.01390 0.03321 0.96026 1.00000
  Sr2 Sr 0.92702 0.51469 0.97066 1.00000
  Sr3 Sr 0.19963 0.52454 0.48975 1.00000
  Sr4 Sr 0.11001 0.99795 0.52351 1.00000
  Ca1 Ca 0.65844 0.16157 0.17483 1.00000
  Ca2 Ca 0.85829 0.65714 0.17127 1.00000
  Ca3 Ca 0.50288 0.69319 0.64899 1.00000
  Ca4 Ca 0.63912 0.20645 0.62163 1.00000
  Ca5 Ca 0.92688 0.84726 0.31085 1.00000
  Ca6 Ca 0.25552 0.34818 0.30206 1.00000
  Ca7 Ca 0.48867 0.35167 0.82476 1.00000
  Ca8 Ca 0.49180 0.83266 0.86856 1.00000
  Pd1 Pd 0.42785 0.83148 0.13285 1.00000
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