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Cr2Pd2Pt5

Alexandria ALEX

Alex-ID: agm009477795 · Space group: P-1 (#2)

Basic Information

Formula
Cr2Pd2Pt5
Alex-ID
agm009477795
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
135.62
ų
Cell a
4.7908
Å
Cell b
4.8231
Å
Cell c
6.1842
Å
α angle
74.70
°
β angle
83.08
°
γ angle
80.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Pd2Pt5
Cr
2.00 · 22.2%
Pd
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.1187
eV/atom
Corrected total energy
-61.1410
eV
Raw total energy
-61.1410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
12.2695
Total magnetisation
5.1918
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

Cr3PdPt4 Pd CrPt3

Computed at

2024-03-04 09:43:51.842365

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: agm009477795).

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 agm009477795
data_agm009477795
_cell_length_a     4.79084
_cell_length_b     4.82309
_cell_length_c     6.18422
_cell_angle_alpha  74.69539
_cell_angle_beta   83.07804
_cell_angle_gamma  80.86291
_cell_volume       135.61582
_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 0.43574 0.22410 0.11652 1.00000
  Cr2 Cr 0.56426 0.77590 0.88348 1.00000
  Pd1 Pd 0.77520 0.88795 0.44610 1.00000
  Pd2 Pd 0.22480 0.11205 0.55390 1.00000
  Pt1 Pt 0.87765 0.44383 0.21508 1.00000
  Pt2 Pt 0.33828 0.67081 0.32005 1.00000
  Pt3 Pt 0.66172 0.32919 0.67995 1.00000
  Pt4 Pt 0.12235 0.55617 0.78492 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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