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CrFePt

Alexandria ALEX

Alex-ID: agm004435320 · Space group: I4mm (#107)

Basic Information

Formula
CrFePt
Alex-ID
agm004435320
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
39.48
ų
Cell a
5.7857
Å
Cell b
5.7858
Å
Cell c
2.6877
Å
α angle
76.57
°
β angle
76.57
°
γ angle
26.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFePt
Cr
1.00 · 33.3%
Fe
1.00 · 33.3%
Pt
1.00 · 33.3%

Energy & Stability

Energy above hull
0.1747
eV/atom
Formation energy
-0.0215
eV/atom
Corrected total energy
-24.2385
eV
Raw total energy
-24.2385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.3770
Total magnetisation
0.2175
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

Cr5Pt3 CrFe2Pt CrFe3Pt4

Computed at

2023-03-09 09:48:56.747486

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: agm004435320).

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 agm004435320
data_agm004435320
_cell_length_a     5.78568
_cell_length_b     5.78578
_cell_length_c     2.68774
_cell_angle_alpha  76.56743
_cell_angle_beta   76.57112
_cell_angle_gamma  26.86194
_cell_volume       39.47668
_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 0.99130 0.99128 0.00872 1.00000
  Fe1 Fe 0.34232 0.34234 0.65766 1.00000
  Pt1 Pt 0.66638 0.66638 0.33362 1.00000
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