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CrPt3

Alexandria ALEX

Alex-ID: agm002207340 · Space group: Pmmn (#59)

Basic Information

Formula
CrPt3
Alex-ID
agm002207340
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
117.49
ų
Cell a
4.4861
Å
Cell b
4.7869
Å
Cell c
5.4710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPt3
Cr
2.00 · 25.0%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-0.0915
eV/atom
Corrected total energy
-56.5070
eV
Raw total energy
-56.5070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
11.9822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

CrPt3

Computed at

2018-07-01 21:08:20

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: agm002207340).

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 agm002207340
data_agm002207340
_cell_length_a     4.48610
_cell_length_b     4.78687
_cell_length_c     5.47102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.48668
_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 0.75000 0.33567 0.75000 1.00000
  Cr2 Cr 0.25000 0.66433 0.25000 1.00000
  Pt1 Pt 0.25000 0.16516 0.50005 1.00000
  Pt2 Pt 0.75000 0.83484 0.49995 1.00000
  Pt3 Pt 0.25000 0.16516 0.99995 1.00000
  Pt4 Pt 0.75000 0.83484 0.00005 1.00000
  Pt5 Pt 0.25000 0.65008 0.75000 1.00000
  Pt6 Pt 0.75000 0.34992 0.25000 1.00000
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