Navigation

HEAS Data Platform · Materials Science Database

Cr3FePd12

Alexandria ALEX

Alex-ID: agm012274342 · Space group: P-6m2 (#187)

Basic Information

Formula
Cr3FePd12
Alex-ID
agm012274342
Elements
3
Sites
16
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
237.64
ų
Cell a
5.5132
Å
Cell b
5.5132
Å
Cell c
9.0278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3FePd12
Cr
3.00 · 18.8%
Fe
1.00 · 6.3%
Pd
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.0643
eV/atom
Corrected total energy
-100.6764
eV
Raw total energy
-100.6764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5792
Total magnetisation
12.0544
μB

Additional Information

Prototype ID

AB3C12_19_spg187

Decomposition

FePd5 Cr(FePd3)2 CrPd3

Computed at

2024-11-14 13:56:35.973800

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: agm012274342).

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 agm012274342
data_agm012274342
_cell_length_a     5.51319
_cell_length_b     5.51319
_cell_length_c     9.02783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       237.63977
_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 0.33333 0.66667 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.75040 1.00000
  Cr3 Cr 0.00000 0.00000 0.24960 1.00000
  Fe1 Fe 0.66667 0.33333 0.50000 1.00000
  Pd1 Pd 0.16487 0.83513 0.50000 1.00000
  Pd2 Pd 0.16487 0.32974 0.50000 1.00000
  Pd3 Pd 0.67026 0.83513 0.50000 1.00000
  Pd4 Pd 0.83449 0.16551 0.00000 1.00000
  Pd5 Pd 0.83449 0.66899 0.00000 1.00000
  Pd6 Pd 0.33101 0.16551 0.00000 1.00000
  Pd7 Pd 0.99925 0.49962 0.74874 1.00000
  Pd8 Pd 0.50038 0.49962 0.74874 1.00000
  Pd9 Pd 0.50038 0.00075 0.74874 1.00000
  Pd10 Pd 0.99925 0.49962 0.25126 1.00000
  Pd11 Pd 0.50038 0.49962 0.25126 1.00000
  Pd12 Pd 0.50038 0.00075 0.25126 1.00000
Get direct link