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Pm(CuPt2)4

Alexandria ALEX

Alex-ID: agm003671763 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm(CuPt2)4
Alex-ID
agm003671763
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.06
ų
Cell a
5.0771
Å
Cell b
6.8292
Å
Cell c
6.8292
Å
α angle
82.06
°
β angle
68.18
°
γ angle
68.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(CuPt2)4
Pm
1.00 · 7.7%
Cu
4.00 · 30.8%
Pt
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.2960
eV/atom
Corrected total energy
-73.9424
eV
Raw total energy
-73.9424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

PmPt5 CuPt Pm2Pt7

Computed at

2022-04-28 00:37:57.139477

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: agm003671763).

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 agm003671763
data_agm003671763
_cell_length_a     5.07705
_cell_length_b     6.82918
_cell_length_c     6.82918
_cell_angle_alpha  82.05780
_cell_angle_beta   68.17841
_cell_angle_gamma  68.17841
_cell_volume       204.06461
_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 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 1.00000 0.34652 0.65348 1.00000
  Pt2 Pt 0.00000 0.65348 0.34652 1.00000
  Pt3 Pt 0.34652 0.65348 0.65348 1.00000
  Pt4 Pt 0.65348 0.34652 0.34652 1.00000
  Pt5 Pt 0.50000 0.77906 0.22094 1.00000
  Pt6 Pt 0.50000 0.22094 0.77906 1.00000
  Pt7 Pt 0.27906 0.22094 0.22094 1.00000
  Pt8 Pt 0.72094 0.77906 0.77906 1.00000
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