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SrCa4Pd

Alexandria ALEX

Alex-ID: agm003757407 · Space group: Immm (#71)

Basic Information

Formula
SrCa4Pd
Alex-ID
agm003757407
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
458.84
ų
Cell a
6.6068
Å
Cell b
7.9774
Å
Cell c
10.1184
Å
α angle
113.22
°
β angle
108.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa4Pd
Sr
2.00 · 16.7%
Ca
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.2361
eV/atom
Corrected total energy
-32.6145
eV
Raw total energy
-32.6145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
9.8066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1120_spg12

Decomposition

Ca3Pd Sr Ca

Computed at

2022-04-18 07:30:37.430671

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: agm003757407).

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 agm003757407
data_agm003757407
_cell_length_a     6.60681
_cell_length_b     7.97745
_cell_length_c     10.11839
_cell_angle_alpha  113.21642
_cell_angle_beta   108.84650
_cell_angle_gamma  90.00000
_cell_volume       458.83521
_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 0.79971 0.79860 0.59719 1.00000
  Sr2 Sr 0.20029 0.20140 0.40281 1.00000
  Ca1 Ca 0.16229 0.66131 0.32263 1.00000
  Ca2 Ca 0.39416 0.14432 0.78838 1.00000
  Ca3 Ca 1.00000 0.22647 1.00000 1.00000
  Ca4 Ca 0.60584 0.35594 0.21162 1.00000
  Ca5 Ca 0.83771 0.33869 0.67737 1.00000
  Ca6 Ca 0.60584 0.85568 0.21162 1.00000
  Ca7 Ca 0.00000 0.77353 0.00000 1.00000
  Ca8 Ca 0.39416 0.64406 0.78838 1.00000
  Pd1 Pd 0.28684 0.50124 0.00248 1.00000
  Pd2 Pd 0.71316 0.49876 0.99752 1.00000
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