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Cr2Pt3

Alexandria ALEX

Alex-ID: agm005408579 · Space group: P-3m1 (#164)

Basic Information

Formula
Cr2Pt3
Alex-ID
agm005408579
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
81.70
ų
Cell a
4.2264
Å
Cell b
4.2264
Å
Cell c
5.2810
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Pt3
Cr
2.00 · 40.0%
Pt
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3367
eV/atom
Formation energy
0.0708
eV/atom
Corrected total energy
-37.1569
eV
Raw total energy
-37.1569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1831
Total magnetisation
6.3517
μB

Additional Information

Prototype ID

A2B3_1_spg164

Decomposition

Cr5Pt3 Cr3Pt5

Computed at

2023-03-17 12:38:19.584369

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: agm005408579).

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 agm005408579
data_agm005408579
_cell_length_a     4.22643
_cell_length_b     4.22643
_cell_length_c     5.28103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       81.69518
_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 0.66667 0.33333 0.17399 1.00000
  Cr2 Cr 0.33333 0.66667 0.82601 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.66667 0.33333 0.66088 1.00000
  Pt3 Pt 0.33333 0.66667 0.33912 1.00000
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