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Pm5Ru2Pt

Alexandria ALEX

Alex-ID: agm005909263 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm5Ru2Pt
Alex-ID
agm005909263
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
404.79
ų
Cell a
7.6604
Å
Cell b
7.6604
Å
Cell c
8.7706
Å
α angle
115.89
°
β angle
115.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Ru2Pt
Pm
10.00 · 62.5%
Ru
4.00 · 25.0%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.4609
eV/atom
Corrected total energy
-104.1608
eV
Raw total energy
-104.1608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

PmRu2 Pm5Ru2 PmPt

Computed at

2023-09-04 00:41:12

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: agm005909263).

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 agm005909263
data_agm005909263
_cell_length_a     7.66044
_cell_length_b     7.66044
_cell_length_c     8.77058
_cell_angle_alpha  115.89430
_cell_angle_beta   115.89430
_cell_angle_gamma  90.00000
_cell_volume       404.78825
_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 0.53002 0.69089 0.72091 1.00000
  Pm2 Pm 0.80911 0.96998 0.27909 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.50000 0.50000 0.00000 1.00000
  Pm5 Pm 0.19089 0.03002 0.72091 1.00000
  Pm6 Pm 0.69089 0.19089 0.72091 1.00000
  Pm7 Pm 0.03002 0.53002 0.72091 1.00000
  Pm8 Pm 0.30911 0.80911 0.27909 1.00000
  Pm9 Pm 0.96998 0.46998 0.27909 1.00000
  Pm10 Pm 0.46998 0.30911 0.27909 1.00000
  Ru1 Ru 0.13194 0.36806 0.00000 1.00000
  Ru2 Ru 0.63194 0.13194 0.00000 1.00000
  Ru3 Ru 0.36806 0.86806 1.00000 1.00000
  Ru4 Ru 0.86806 0.63194 1.00000 1.00000
  Pt1 Pt 0.75000 0.75000 0.50000 1.00000
  Pt2 Pt 0.25000 0.25000 0.50000 1.00000
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