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CrNi7Pd12

Alexandria ALEX

Alex-ID: agm003702829 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CrNi7Pd12
Alex-ID
agm003702829
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
279.80
ų
Cell a
6.7975
Å
Cell b
6.7975
Å
Cell c
6.7975
Å
α angle
104.08
°
β angle
104.08
°
γ angle
104.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNi7Pd12
Cr
1.00 · 5.0%
Ni
7.00 · 35.0%
Pd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
0.0658
eV/atom
Corrected total energy
-111.1081
eV
Raw total energy
-111.1081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.9112
Total magnetisation
4.7972
μB

Additional Information

Prototype ID

AB7C12_24_spg148

Decomposition

CrPd10 Pd Ni

Computed at

2022-04-28 17:58:28.356252

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: agm003702829).

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 agm003702829
data_agm003702829
_cell_length_a     6.79748
_cell_length_b     6.79748
_cell_length_c     6.79748
_cell_angle_alpha  104.08173
_cell_angle_beta   104.08173
_cell_angle_gamma  104.08173
_cell_volume       279.79814
_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
  Ni1 Ni 0.10592 0.68844 0.05983 1.00000
  Ni2 Ni 0.31156 0.94017 0.89408 1.00000
  Ni3 Ni 0.94017 0.89408 0.31156 1.00000
  Ni4 Ni 0.50000 0.50000 0.50000 1.00000
  Ni5 Ni 0.05983 0.10592 0.68844 1.00000
  Ni6 Ni 0.68844 0.05983 0.10592 1.00000
  Ni7 Ni 0.89408 0.31156 0.94017 1.00000
  Pd1 Pd 0.76989 0.26028 0.53715 1.00000
  Pd2 Pd 0.73972 0.46285 0.23011 1.00000
  Pd3 Pd 0.35049 0.07492 0.30130 1.00000
  Pd4 Pd 0.92508 0.69870 0.64951 1.00000
  Pd5 Pd 0.46285 0.23011 0.73972 1.00000
  Pd6 Pd 0.69870 0.64951 0.92508 1.00000
  Pd7 Pd 0.30130 0.35049 0.07492 1.00000
  Pd8 Pd 0.53715 0.76989 0.26028 1.00000
  Pd9 Pd 0.07492 0.30130 0.35049 1.00000
  Pd10 Pd 0.64951 0.92508 0.69870 1.00000
  Pd11 Pd 0.26028 0.53715 0.76989 1.00000
  Pd12 Pd 0.23011 0.73972 0.46285 1.00000
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