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Ca2Al2NiPd5

Alexandria ALEX

Alex-ID: agm005140463 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2Al2NiPd5
Alex-ID
agm005140463
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
349.49
ų
Cell a
3.4451
Å
Cell b
10.0721
Å
Cell c
10.0721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Al2NiPd5
Ca
4.00 · 20.0%
Al
4.00 · 20.0%
Ni
2.00 · 10.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
-0.5732
eV/atom
Corrected total energy
-97.9500
eV
Raw total energy
-97.9500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
16.8117
Total magnetisation
0.5135
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Al5Ni11 Al3Ni5 Ca3Al2Pd7 AlPd2

Computed at

2022-07-14 08:46:55.392527

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: agm005140463).

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 agm005140463
data_agm005140463
_cell_length_a     3.44511
_cell_length_b     10.07207
_cell_length_c     10.07207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.49436
_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 0.67466 0.17466 1.00000
  Ca2 Ca 0.00000 0.32534 0.82534 1.00000
  Ca3 Ca 0.00000 0.17466 0.32534 1.00000
  Ca4 Ca 0.00000 0.82534 0.67466 1.00000
  Al1 Al 0.00000 0.12688 0.62688 1.00000
  Al2 Al 0.00000 0.87312 0.37312 1.00000
  Al3 Al 0.00000 0.62688 0.87312 1.00000
  Al4 Al 0.00000 0.37312 0.12688 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.19945 0.06225 1.00000
  Pd2 Pd 0.50000 0.80055 0.93775 1.00000
  Pd3 Pd 0.50000 0.06225 0.80055 1.00000
  Pd4 Pd 0.50000 0.69945 0.43775 1.00000
  Pd5 Pd 0.50000 0.93775 0.19945 1.00000
  Pd6 Pd 0.50000 0.30055 0.56225 1.00000
  Pd7 Pd 0.50000 0.56225 0.69945 1.00000
  Pd8 Pd 0.50000 0.43775 0.30055 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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