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Cr2Pt

Alexandria ALEX

Alex-ID: agm005509917 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cr2Pt
Alex-ID
agm005509917
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
166.14
ų
Cell a
3.8603
Å
Cell b
3.8603
Å
Cell c
11.4785
Å
α angle
99.68
°
β angle
99.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Pt
Cr
8.00 · 66.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.0898
eV/atom
Corrected total energy
-102.4167
eV
Raw total energy
-102.4167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.5715
Total magnetisation
-0.2739
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Cr5Pt3 Cr

Computed at

2023-04-03 08:05:38

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: agm005509917).

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 agm005509917
data_agm005509917
_cell_length_a     3.86026
_cell_length_b     3.86027
_cell_length_c     11.47846
_cell_angle_alpha  99.68085
_cell_angle_beta   99.68047
_cell_angle_gamma  89.99501
_cell_volume       166.14120
_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 0.24978 0.24980 0.49953 1.00000
  Cr2 Cr 0.75026 0.75030 0.50047 1.00000
  Cr3 Cr 0.49976 0.99974 0.99953 1.00000
  Cr4 Cr 0.00026 0.50024 0.00046 1.00000
  Cr5 Cr 0.42499 0.42487 0.84980 1.00000
  Cr6 Cr 0.57514 0.57502 0.15020 1.00000
  Cr7 Cr 0.67488 0.17500 0.34981 1.00000
  Cr8 Cr 0.82503 0.32515 0.65020 1.00000
  Pt1 Pt 0.08168 0.08165 0.16321 1.00000
  Pt2 Pt 0.91836 0.91832 0.83678 1.00000
  Pt3 Pt 0.33166 0.83169 0.66321 1.00000
  Pt4 Pt 0.16834 0.66837 0.33679 1.00000
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