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CaCrPd2

Alexandria ALEX

Alex-ID: agm002811396 · Space group: I-42d (#122)

Basic Information

Formula
CaCrPd2
Alex-ID
agm002811396
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
193.12
ų
Cell a
4.9438
Å
Cell b
4.9438
Å
Cell c
8.6401
Å
α angle
73.38
°
β angle
73.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCrPd2
Cr
2.00 · 25.0%
Ca
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0094
eV/atom
Formation energy
0.4874
eV/atom
Corrected total energy
-40.1232
eV
Raw total energy
-40.1232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
11.3706
Total magnetisation
-0.5716
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

CaPd2 Cr

Computed at

2016-12-27 21:04:25

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: agm002811396).

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 agm002811396
data_agm002811396
_cell_length_a     4.94378
_cell_length_b     4.94378
_cell_length_c     8.64011
_cell_angle_alpha  73.37572
_cell_angle_beta   73.37572
_cell_angle_gamma  90.00000
_cell_volume       193.11579
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.79700 0.12500 0.25000 1.00000
  Pd2 Pd 0.95300 0.62500 0.25000 1.00000
  Pd3 Pd 0.37500 0.20300 0.75000 1.00000
  Pd4 Pd 0.87500 0.04700 0.75000 1.00000
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