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CrCo2Pt3

Alexandria ALEX

Alex-ID: agm005707663 · Space group: Cmmm (#65)

Basic Information

Formula
CrCo2Pt3
Alex-ID
agm005707663
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
164.68
ų
Cell a
3.8295
Å
Cell b
6.0520
Å
Cell c
7.4905
Å
α angle
90.00
°
β angle
90.01
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCo2Pt3
Cr
2.00 · 16.7%
Co
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-0.0838
eV/atom
Corrected total energy
-85.2751
eV
Raw total energy
-85.2751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
16.7330
Total magnetisation
12.6971
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Co3Pt Cr3Pt5 CrPt3

Computed at

2023-08-29 14:46:11.940135

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: agm005707663).

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 agm005707663
data_agm005707663
_cell_length_a     3.82951
_cell_length_b     6.05199
_cell_length_c     7.49053
_cell_angle_alpha  90.00165
_cell_angle_beta   90.00522
_cell_angle_gamma  71.55559
_cell_volume       164.68383
_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 0.34032 0.31936 0.00000 1.00000
  Cr2 Cr 0.65968 0.68064 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.33078 0.33844 0.50000 1.00000
  Co4 Co 0.66922 0.66156 0.50000 1.00000
  Pt1 Pt 0.83358 0.33361 0.75145 1.00000
  Pt2 Pt 0.49965 0.00000 0.25354 1.00000
  Pt3 Pt 0.16642 0.66639 0.24855 1.00000
  Pt4 Pt 0.83282 0.33361 0.24855 1.00000
  Pt5 Pt 0.16718 0.66639 0.75145 1.00000
  Pt6 Pt 0.50035 0.00000 0.74646 1.00000
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