Cr(CuPd2)3

Alexandria ALEX

Alex-ID: agm006010571 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Cr(CuPd2)3

Alex-ID

agm006010571

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

287.24

Å³

Cell a

4.4599

Cell b

7.2507

Cell c

9.5719

α angle

111.88

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cr(CuPd2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0362

eV/atom

Formation energy

-0.0454

eV/atom

Corrected total energy

-107.4289

Raw total energy

-107.4288

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0036

DOS at Fermi level

17.3614

Total magnetisation

6.5328

μB

Additional Information

Prototype ID

AB3C6_1096_spg11

Decomposition

Cr(CuPd3)2 Cu7Pd5 CrCuPd4

Computed at

2023-09-14 20:35:26

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: agm006010571).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006010571
data_agm006010571
_cell_length_a     4.45993
_cell_length_b     7.25067
_cell_length_c     9.57186
_cell_angle_alpha  111.87903
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.23528
_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 0.25000 0.95839 0.58387 1.00000
  Cr2 Cr 0.75000 0.04161 0.41613 1.00000
  Cu1 Cu 0.25000 0.55242 0.37089 1.00000
  Cu2 Cu 0.75000 0.44758 0.62911 1.00000
  Cu3 Cu 0.25000 0.37451 0.78013 1.00000
  Cu4 Cu 0.75000 0.62549 0.21987 1.00000
  Cu5 Cu 0.25000 0.76426 0.97139 1.00000
  Cu6 Cu 0.75000 0.23574 0.02861 1.00000
  Pd1 Pd 0.25000 0.46727 0.07625 1.00000
  Pd2 Pd 0.75000 0.53273 0.92375 1.00000
  Pd3 Pd 0.25000 0.15923 0.17610 1.00000
  Pd4 Pd 0.75000 0.84077 0.82390 1.00000
  Pd5 Pd 0.25000 0.65762 0.66875 1.00000
  Pd6 Pd 0.75000 0.34238 0.33125 1.00000
  Pd7 Pd 0.25000 0.25647 0.48760 1.00000
  Pd8 Pd 0.75000 0.74353 0.51240 1.00000
  Pd9 Pd 0.25000 0.85484 0.28606 1.00000
  Pd10 Pd 0.75000 0.14516 0.71394 1.00000
  Pd11 Pd 0.25000 0.07317 0.87311 1.00000
  Pd12 Pd 0.75000 0.92683 0.12689 1.00000

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