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Cr3Ni3Pt8

Alexandria ALEX

Alex-ID: agm008743501 · Space group: P-1 (#2)

Basic Information

Formula
Cr3Ni3Pt8
Alex-ID
agm008743501
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
197.83
ų
Cell a
4.6935
Å
Cell b
6.1121
Å
Cell c
7.1367
Å
α angle
91.28
°
β angle
90.54
°
γ angle
104.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Ni3Pt8
Cr
3.00 · 21.4%
Ni
3.00 · 21.4%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.1142
eV/atom
Corrected total energy
-96.5249
eV
Raw total energy
-96.5249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
20.4010
Total magnetisation
5.8825
μB

Additional Information

Prototype ID

A3B3C8_175_spg2

Decomposition

Ni3Pt CrNiPt2 CrPt3

Computed at

2024-03-11 19:44:51.080085

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: agm008743501).

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 agm008743501
data_agm008743501
_cell_length_a     4.69348
_cell_length_b     6.11211
_cell_length_c     7.13668
_cell_angle_alpha  91.27822
_cell_angle_beta   90.53703
_cell_angle_gamma  104.83352
_cell_volume       197.83432
_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 0.28772 0.36338 0.77904 1.00000
  Cr2 Cr 0.71228 0.63662 0.22096 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.72122 0.14036 0.71430 1.00000
  Ni3 Ni 0.27878 0.85964 0.28570 1.00000
  Pt1 Pt 0.14175 0.43668 0.14957 1.00000
  Pt2 Pt 0.85825 0.56332 0.85043 1.00000
  Pt3 Pt 0.85433 0.06045 0.34744 1.00000
  Pt4 Pt 0.14567 0.93955 0.65256 1.00000
  Pt5 Pt 0.56476 0.71406 0.56473 1.00000
  Pt6 Pt 0.43524 0.28594 0.43527 1.00000
  Pt7 Pt 0.43690 0.78512 0.94037 1.00000
  Pt8 Pt 0.56310 0.21488 0.05963 1.00000
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