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Pm(Cu2Pt3)2

Alexandria ALEX

Alex-ID: agm003661389 · Space group: I-42m (#121)

Basic Information

Formula
Pm(Cu2Pt3)2
Alex-ID
agm003661389
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
186.81
ų
Cell a
6.5045
Å
Cell b
6.5045
Å
Cell c
6.5045
Å
α angle
85.79
°
β angle
122.46
°
γ angle
122.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Cu2Pt3)2
Pm
1.00 · 9.1%
Cu
4.00 · 36.4%
Pt
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3305
eV/atom
Formation energy
-0.0752
eV/atom
Corrected total energy
-58.7462
eV
Raw total energy
-58.7462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Cu3Pt CuPt Pm2Pt7

Computed at

2022-04-08 11:02:43.427219

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: agm003661389).

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 agm003661389
data_agm003661389
_cell_length_a     6.50448
_cell_length_b     6.50448
_cell_length_c     6.50448
_cell_angle_alpha  85.79148
_cell_angle_beta   122.45882
_cell_angle_gamma  122.45882
_cell_volume       186.80946
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.26403 0.55960 1.00000
  Cu2 Cu 0.70442 0.44040 0.44040 1.00000
  Cu3 Cu 0.00000 0.55960 0.26403 1.00000
  Cu4 Cu 0.29558 0.73597 0.73597 1.00000
  Pt1 Pt 0.00000 0.91053 0.45943 1.00000
  Pt2 Pt 0.00000 0.45943 0.91053 1.00000
  Pt3 Pt 0.54889 0.08947 0.08947 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
  Pt5 Pt 0.45111 0.54057 0.54057 1.00000
  Pt6 Pt 0.50000 0.50000 0.00000 1.00000
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