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Pm2Cu2Pt5Rh

Alexandria ALEX

Alex-ID: agm005131870 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pm2Cu2Pt5Rh
Alex-ID
agm005131870
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
348.19
ų
Cell a
4.0051
Å
Cell b
9.3239
Å
Cell c
9.3239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Cu2Pt5Rh
Pm
4.00 · 20.0%
Cu
4.00 · 20.0%
Pt
10.00 · 50.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.6100
eV/atom
Corrected total energy
-123.4259
eV
Raw total energy
-123.4259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
16.5965
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

PmCu2Pt3 Pm3Cu2Pt7 Rh

Computed at

2022-07-14 18:33:46.386556

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: agm005131870).

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 agm005131870
data_agm005131870
_cell_length_a     4.00511
_cell_length_b     9.32393
_cell_length_c     9.32393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.18726
_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 0.68191 0.18191 1.00000
  Pm2 Pm 0.00000 0.31809 0.81809 1.00000
  Pm3 Pm 0.00000 0.18191 0.31809 1.00000
  Pm4 Pm 0.00000 0.81809 0.68191 1.00000
  Cu1 Cu 0.00000 0.11678 0.61678 1.00000
  Cu2 Cu 0.00000 0.88322 0.38322 1.00000
  Cu3 Cu 0.00000 0.61678 0.88322 1.00000
  Cu4 Cu 0.00000 0.38322 0.11678 1.00000
  Pt1 Pt 0.50000 0.20654 0.06348 1.00000
  Pt2 Pt 0.50000 0.79346 0.93652 1.00000
  Pt3 Pt 0.50000 0.06348 0.79346 1.00000
  Pt4 Pt 0.50000 0.70654 0.43652 1.00000
  Pt5 Pt 0.50000 0.93652 0.20654 1.00000
  Pt6 Pt 0.50000 0.29346 0.56348 1.00000
  Pt7 Pt 0.50000 0.56348 0.70654 1.00000
  Pt8 Pt 0.50000 0.43652 0.29346 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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