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Ca3(ZnPd)2

Alexandria ALEX

Alex-ID: agm009514432 · Space group: Immm (#71)

Basic Information

Formula
Ca3(ZnPd)2
Alex-ID
agm009514432
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.48
ų
Cell a
9.8108
Å
Cell b
9.8108
Å
Cell c
9.8108
Å
α angle
155.79
°
β angle
154.83
°
γ angle
35.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(ZnPd)2
Ca
3.00 · 42.9%
Zn
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.5305
eV/atom
Corrected total energy
-22.6618
eV
Raw total energy
-22.6618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0755
eV
DOS at Fermi level
3.4906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Ca3(ZnPd)2

Computed at

2025-06-09 09:12:38

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: agm009514432).

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 agm009514432
data_agm009514432
_cell_length_a     9.81082
_cell_length_b     9.81082
_cell_length_c     9.81082
_cell_angle_alpha  155.79157
_cell_angle_beta   154.83296
_cell_angle_gamma  35.20131
_cell_volume       164.48099
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.18870 0.18870 0.00000 1.00000
  Ca3 Ca 0.81130 0.81130 0.00000 1.00000
  Zn1 Zn 0.06699 0.56699 0.50000 1.00000
  Zn2 Zn 0.93301 0.43301 0.50000 1.00000
  Pd1 Pd 0.64243 0.64243 0.00000 1.00000
  Pd2 Pd 0.35757 0.35757 0.00000 1.00000
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