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CaAc2Pd5

Alexandria ALEX

Alex-ID: agm006012803 · Space group: I4mm (#107)

Basic Information

Formula
CaAc2Pd5
Alex-ID
agm006012803
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
183.09
ų
Cell a
6.2240
Å
Cell b
6.2240
Å
Cell c
6.2240
Å
α angle
101.69
°
β angle
113.49
°
γ angle
113.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc2Pd5
Ca
1.00 · 12.5%
Ac
2.00 · 25.0%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.6730
eV/atom
Corrected total energy
-41.5668
eV
Raw total energy
-41.5668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
1.5039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

CaAcPd2 CaPd2 Ac3Pd5

Computed at

2023-08-21 19:07:07

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: agm006012803).

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 agm006012803
data_agm006012803
_cell_length_a     6.22403
_cell_length_b     6.22403
_cell_length_c     6.22403
_cell_angle_alpha  101.69432
_cell_angle_beta   113.49411
_cell_angle_gamma  113.49411
_cell_volume       183.09122
_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 1.00000 0.10990 0.10990 1.00000
  Ac1 Ac 0.50000 0.24712 0.74712 1.00000
  Ac2 Ac 0.50000 0.74712 0.24712 1.00000
  Pd1 Pd 0.41782 0.69172 0.69172 1.00000
  Pd2 Pd 0.00000 0.27390 0.69172 1.00000
  Pd3 Pd 0.00000 0.69172 0.27390 1.00000
  Pd4 Pd 0.58218 0.27390 0.27390 1.00000
  Pd5 Pd 0.00000 0.74254 0.74254 1.00000
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