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Cr4Pt

Alexandria ALEX

Alex-ID: agm005408570 · Space group: I4/m (#87)

Basic Information

Formula
Cr4Pt
Alex-ID
agm005408570
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
62.16
ų
Cell a
4.8481
Å
Cell b
4.8481
Å
Cell c
4.8481
Å
α angle
95.15
°
β angle
95.15
°
γ angle
145.13
°

Composition

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

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
0.0450
eV/atom
Corrected total energy
-44.3564
eV
Raw total energy
-44.3564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
7.2020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

Cr5Pt3 Cr

Computed at

2023-03-17 12:57:16.687721

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: agm005408570).

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 agm005408570
data_agm005408570
_cell_length_a     4.84808
_cell_length_b     4.84808
_cell_length_c     4.84808
_cell_angle_alpha  95.15153
_cell_angle_beta   95.15153
_cell_angle_gamma  145.12684
_cell_volume       62.15774
_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 0.82108 0.38463 0.20571 1.00000
  Cr2 Cr 0.17892 0.61537 0.79429 1.00000
  Cr3 Cr 0.61537 0.82108 0.43645 1.00000
  Cr4 Cr 0.38463 0.17892 0.56355 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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