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Ca2ScPd3

Alexandria ALEX

Alex-ID: agm017362772 · Space group: Imma (#74)

Basic Information

Formula
Ca2ScPd3
Alex-ID
agm017362772
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
248.26
ų
Cell a
8.4448
Å
Cell b
8.4448
Å
Cell c
8.4448
Å
α angle
146.56
°
β angle
130.96
°
γ angle
60.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ScPd3
Ca
4.00 · 33.3%
Sc
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.7489
eV/atom
Corrected total energy
-60.8150
eV
Raw total energy
-60.8150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
4.8679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4637_spg74

Decomposition

Ca4ScPd5 CaScPd2

Computed at

2025-04-15 04:25:08

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: agm017362772).

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 agm017362772
data_agm017362772
_cell_length_a     8.44479
_cell_length_b     8.44479
_cell_length_c     8.44479
_cell_angle_alpha  146.55887
_cell_angle_beta   130.96053
_cell_angle_gamma  60.65998
_cell_volume       248.25875
_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 0.91858 0.16858 0.75000 1.00000
  Ca2 Ca 0.24484 0.49484 0.75000 1.00000
  Ca3 Ca 0.08142 0.83142 0.25000 1.00000
  Ca4 Ca 0.75516 0.50516 0.25000 1.00000
  Sc1 Sc 0.58635 0.83635 0.75000 1.00000
  Sc2 Sc 0.41365 0.16365 0.25000 1.00000
  Pd1 Pd 0.63848 0.67534 0.96314 1.00000
  Pd2 Pd 0.78779 0.32466 0.46314 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.36152 0.32466 0.03686 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pd6 Pd 0.21221 0.67534 0.53686 1.00000
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