Navigation

HEAS Data Platform · Materials Science Database

CrPt11

Alexandria ALEX

Alex-ID: agm043372136 · Space group: C2/m (#12)

Basic Information

Formula
CrPt11
Alex-ID
agm043372136
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.43
ų
Cell a
6.2421
Å
Cell b
6.2421
Å
Cell c
4.8553
Å
α angle
82.63
°
β angle
82.63
°
γ angle
84.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPt11
Cr
1.00 · 8.3%
Pt
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.0580
eV/atom
Corrected total energy
-77.2872
eV
Raw total energy
-77.2872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
20.7699
Total magnetisation
2.0452
μB

Additional Information

Prototype ID

AB11_31_spg6

Decomposition

CrPt3 Pt

Computed at

2024-11-07 06:00:56.386405

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: agm043372136).

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 agm043372136
data_agm043372136
_cell_length_a     6.24206
_cell_length_b     6.24206
_cell_length_c     4.85525
_cell_angle_alpha  82.62934
_cell_angle_beta   82.62934
_cell_angle_gamma  84.39303
_cell_volume       185.42724
_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 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.41098 0.08137 0.74874 1.00000
  Pt2 Pt 0.58902 0.91863 0.25126 1.00000
  Pt3 Pt 0.08137 0.41098 0.74874 1.00000
  Pt4 Pt 0.91863 0.58902 0.25126 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
  Pt6 Pt 0.24725 0.24725 0.23960 1.00000
  Pt7 Pt 0.16289 0.83711 0.50000 1.00000
  Pt8 Pt 0.32941 0.67059 0.00000 1.00000
  Pt9 Pt 0.75275 0.75275 0.76040 1.00000
  Pt10 Pt 0.67059 0.32941 0.00000 1.00000
  Pt11 Pt 0.83711 0.16289 0.50000 1.00000
Get direct link