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CrPd10

Alexandria ALEX

Alex-ID: agm044007889 · Space group: C2/m (#12)

Basic Information

Formula
CrPd10
Alex-ID
agm044007889
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.92
ų
Cell a
7.3627
Å
Cell b
7.3627
Å
Cell c
6.2277
Å
α angle
75.34
°
β angle
75.34
°
γ angle
30.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPd10
Cr
1.00 · 9.1%
Pd
10.00 · 90.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0428
eV/atom
Corrected total energy
-62.0227
eV
Raw total energy
-62.0227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
21.2165
Total magnetisation
1.8030
μB

Additional Information

Prototype ID

AB10_21_spg2

Decomposition

CrPd10

Computed at

2024-10-03 17:30:03.836255

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: agm044007889).

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 agm044007889
data_agm044007889
_cell_length_a     7.36267
_cell_length_b     7.36267
_cell_length_c     6.22772
_cell_angle_alpha  75.34483
_cell_angle_beta   75.34483
_cell_angle_gamma  30.82379
_cell_volume       166.92156
_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 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.41048 0.41048 0.94672 1.00000
  Pd2 Pd 0.67952 0.67952 0.59182 1.00000
  Pd3 Pd 0.86616 0.86616 0.67610 1.00000
  Pd4 Pd 0.95559 0.95559 0.23073 1.00000
  Pd5 Pd 0.13384 0.13384 0.32390 1.00000
  Pd6 Pd 0.32048 0.32048 0.40818 1.00000
  Pd7 Pd 0.58952 0.58952 0.05328 1.00000
  Pd8 Pd 0.04441 0.04441 0.76927 1.00000
  Pd9 Pd 0.77349 0.77349 0.13558 1.00000
  Pd10 Pd 0.22651 0.22651 0.86442 1.00000
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