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Ca2Zn5NiPd2

Alexandria ALEX

Alex-ID: agm005140221 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Zn5NiPd2
Alex-ID
agm005140221
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
355.69
ų
Cell a
3.3683
Å
Cell b
10.2761
Å
Cell c
10.2761
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn5NiPd2
Ca
4.00 · 20.0%
Zn
10.00 · 50.0%
Ni
2.00 · 10.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
-0.3359
eV/atom
Corrected total energy
-59.8483
eV
Raw total energy
-59.8483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.1571
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

CaZn3Ni2 Ca2Zn3Pd CaZn3Pd2

Computed at

2022-07-14 16:54:12.799130

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: agm005140221).

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 agm005140221
data_agm005140221
_cell_length_a     3.36832
_cell_length_b     10.27609
_cell_length_c     10.27609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       355.68848
_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 0.00000 0.67605 0.17605 1.00000
  Ca2 Ca 0.00000 0.32395 0.82395 1.00000
  Ca3 Ca 0.00000 0.17605 0.32395 1.00000
  Ca4 Ca 0.00000 0.82395 0.67605 1.00000
  Zn1 Zn 0.50000 0.17991 0.05492 1.00000
  Zn2 Zn 0.50000 0.82009 0.94508 1.00000
  Zn3 Zn 0.50000 0.05492 0.82009 1.00000
  Zn4 Zn 0.50000 0.67991 0.44508 1.00000
  Zn5 Zn 0.50000 0.94508 0.17991 1.00000
  Zn6 Zn 0.50000 0.32009 0.55492 1.00000
  Zn7 Zn 0.50000 0.55492 0.67991 1.00000
  Zn8 Zn 0.50000 0.44508 0.32009 1.00000
  Zn9 Zn 0.50000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.12995 0.62995 1.00000
  Pd2 Pd 0.00000 0.87005 0.37005 1.00000
  Pd3 Pd 0.00000 0.62995 0.87005 1.00000
  Pd4 Pd 0.00000 0.37005 0.12995 1.00000
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