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Cr4Pt

Alexandria ALEX

Alex-ID: agm005408588 · Space group: Im-3m (#229)

Basic Information

Formula
Cr4Pt
Alex-ID
agm005408588
Elements
2
Sites
5
Space group
Im-3m (#229)
Crystal system
cubic
Volume
106.54
ų
Cell a
5.1726
Å
Cell b
5.1726
Å
Cell c
5.1726
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Pt
Cr
4.00 · 80.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
1.3216
eV/atom
Formation energy
1.2223
eV/atom
Corrected total energy
-38.4702
eV
Raw total energy
-38.4702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9508
Total magnetisation
16.3929
μB

Additional Information

Prototype ID

AB4_45_spg229

Decomposition

Cr5Pt3 Cr

Computed at

2023-03-19 09:01:38.140125

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: agm005408588).

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 agm005408588
data_agm005408588
_cell_length_a     5.17260
_cell_length_b     5.17260
_cell_length_c     5.17260
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       106.53832
_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 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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