Navigation

HEAS Data Platform · Materials Science Database

Pm4Cu2Pt5

Alexandria ALEX

Alex-ID: agm005657366 · Space group: P2/m (#10)

Basic Information

Formula
Pm4Cu2Pt5
Alex-ID
agm005657366
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
234.82
ų
Cell a
3.9095
Å
Cell b
7.2096
Å
Cell c
8.3338
Å
α angle
91.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Cu2Pt5
Pm
4.00 · 36.4%
Cu
2.00 · 18.2%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.8559
eV/atom
Corrected total energy
-67.1772
eV
Raw total energy
-67.1772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
4.1012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

Pm3Pt5 Cu PmPt

Computed at

2023-06-21 12:27:14.202106

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: agm005657366).

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 agm005657366
data_agm005657366
_cell_length_a     3.90947
_cell_length_b     7.20961
_cell_length_c     8.33384
_cell_angle_alpha  91.42807
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.82287
_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
  Pm1 Pm 0.50000 0.73278 0.61801 1.00000
  Pm2 Pm 0.50000 0.22897 0.87755 1.00000
  Pm3 Pm 0.50000 0.26722 0.38199 1.00000
  Pm4 Pm 0.50000 0.77103 0.12245 1.00000
  Cu1 Cu 0.00000 0.08004 0.62632 1.00000
  Cu2 Cu 0.00000 0.91996 0.37368 1.00000
  Pt1 Pt 0.00000 0.56565 0.33804 1.00000
  Pt2 Pt 0.00000 0.13523 0.13423 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.86477 0.86577 1.00000
  Pt5 Pt 0.00000 0.43435 0.66196 1.00000
Get direct link