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CrPd11

Alexandria ALEX

Alex-ID: agm017007617 · Space group: P-1 (#2)

Basic Information

Formula
CrPd11
Alex-ID
agm017007617
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.60
ų
Cell a
4.8178
Å
Cell b
4.8309
Å
Cell c
8.3155
Å
α angle
84.41
°
β angle
73.38
°
γ angle
80.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPd11
Cr
1.00 · 8.3%
Pd
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.0323
eV/atom
Corrected total energy
-67.1319
eV
Raw total energy
-67.1319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
23.9670
Total magnetisation
1.0580
μB

Additional Information

Prototype ID

AB11_32_spg21

Decomposition

CrPd10 Pd

Computed at

2024-10-26 15:22:28.095283

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: agm017007617).

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 agm017007617
data_agm017007617
_cell_length_a     4.81784
_cell_length_b     4.83094
_cell_length_c     8.31547
_cell_angle_alpha  84.40730
_cell_angle_beta   73.37990
_cell_angle_gamma  80.38851
_cell_volume       182.59822
_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 0.50000 1.00000
  Pd1 Pd 0.66834 0.99870 0.82874 1.00000
  Pd2 Pd 0.41606 0.24649 0.58204 1.00000
  Pd3 Pd 0.83359 0.49799 0.66379 1.00000
  Pd4 Pd 0.16641 0.50201 0.33621 1.00000
  Pd5 Pd 0.58394 0.75351 0.41796 1.00000
  Pd6 Pd 0.91696 0.75043 0.08336 1.00000
  Pd7 Pd 0.08304 0.24957 0.91664 1.00000
  Pd8 Pd 0.33166 0.00130 0.17126 1.00000
  Pd9 Pd 0.24488 0.75220 0.74567 1.00000
  Pd10 Pd 0.75512 0.24780 0.25433 1.00000
  Pd11 Pd 0.50000 0.50000 0.00000 1.00000
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