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Cr4Pt3

Alexandria ALEX

Alex-ID: agm005488189 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr4Pt3
Alex-ID
agm005488189
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
97.09
ų
Cell a
11.1224
Å
Cell b
11.1224
Å
Cell c
11.1224
Å
α angle
164.59
°
β angle
164.59
°
γ angle
21.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Pt3
Cr
4.00 · 57.1%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-56.6900
eV
Raw total energy
-56.6900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.8817
Total magnetisation
0.9223
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Cr5Pt3 Cr3Pt5

Computed at

2023-03-17 23:53:17.542902

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: agm005488189).

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 agm005488189
data_agm005488189
_cell_length_a     11.12244
_cell_length_b     11.12244
_cell_length_c     11.12244
_cell_angle_alpha  164.59375
_cell_angle_beta   164.59375
_cell_angle_gamma  21.85439
_cell_volume       97.09216
_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 0.86990 0.86990 0.00000 1.00000
  Cr2 Cr 0.57773 0.57773 0.00000 1.00000
  Cr3 Cr 0.42227 0.42227 0.00000 1.00000
  Cr4 Cr 0.13010 0.13010 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.70508 0.70508 0.00000 1.00000
  Pt3 Pt 0.29492 0.29492 0.00000 1.00000
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