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Pm8RuPt2

Alexandria ALEX

Alex-ID: agm006010759 · Space group: Cm (#8)

Basic Information

Formula
Pm8RuPt2
Alex-ID
agm006010759
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
323.52
ų
Cell a
6.3446
Å
Cell b
7.6972
Å
Cell c
7.6972
Å
α angle
112.63
°
β angle
101.56
°
γ angle
101.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8RuPt2
Pm
8.00 · 72.7%
Ru
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1383
eV/atom
Formation energy
-0.3967
eV/atom
Corrected total energy
-63.8210
eV
Raw total energy
-63.8210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
11.1939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Pm3Pt Pm7Pt3 Pm5Ru2

Computed at

2023-09-29 21:09:02

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: agm006010759).

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 agm006010759
data_agm006010759
_cell_length_a     6.34461
_cell_length_b     7.69722
_cell_length_c     7.69722
_cell_angle_alpha  112.63163
_cell_angle_beta   101.55962
_cell_angle_gamma  101.55962
_cell_volume       323.51702
_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 0.59116 0.34468 0.08470 1.00000
  Pm2 Pm 0.59116 0.08470 0.34468 1.00000
  Pm3 Pm 0.17432 0.35700 0.35700 1.00000
  Pm4 Pm 0.98792 0.20165 0.79905 1.00000
  Pm5 Pm 0.98792 0.79905 0.20165 1.00000
  Pm6 Pm 0.80443 0.64873 0.64873 1.00000
  Pm7 Pm 0.36101 0.91948 0.66130 1.00000
  Pm8 Pm 0.36101 0.66130 0.91948 1.00000
  Ru1 Ru 0.16435 0.00539 0.00539 1.00000
  Pt1 Pt 0.48820 0.69136 0.32060 1.00000
  Pt2 Pt 0.48820 0.32060 0.69136 1.00000
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