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Pm5RuPt

Alexandria ALEX

Alex-ID: agm013246002 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm5RuPt
Alex-ID
agm013246002
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
419.08
ų
Cell a
4.0651
Å
Cell b
7.8247
Å
Cell c
13.1862
Å
α angle
87.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5RuPt
Pm
10.00 · 71.4%
Ru
2.00 · 14.3%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-0.3816
eV/atom
Corrected total energy
-83.5759
eV
Raw total energy
-83.5759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_583_spg11

Decomposition

Pm3Pt Pm7Pt3 Pm5Ru2

Computed at

2024-06-01 12:45:10.295163

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: agm013246002).

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 agm013246002
data_agm013246002
_cell_length_a     4.06511
_cell_length_b     7.82466
_cell_length_c     13.18616
_cell_angle_alpha  87.66036
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.07763
_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 0.75000 0.44000 0.18143 1.00000
  Pm2 Pm 0.25000 0.34746 0.57899 1.00000
  Pm3 Pm 0.25000 0.19080 0.01379 1.00000
  Pm4 Pm 0.75000 0.13136 0.37978 1.00000
  Pm5 Pm 0.75000 0.14995 0.78187 1.00000
  Pm6 Pm 0.25000 0.85005 0.21813 1.00000
  Pm7 Pm 0.25000 0.86864 0.62022 1.00000
  Pm8 Pm 0.75000 0.80920 0.98621 1.00000
  Pm9 Pm 0.75000 0.65254 0.42101 1.00000
  Pm10 Pm 0.25000 0.56000 0.81857 1.00000
  Ru1 Ru 0.75000 0.06993 0.15180 1.00000
  Ru2 Ru 0.25000 0.93007 0.84820 1.00000
  Pt1 Pt 0.25000 0.41524 0.35458 1.00000
  Pt2 Pt 0.75000 0.58476 0.64542 1.00000
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