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Pm5Pt4O

Alexandria ALEX

Alex-ID: agm003658874 · Space group: I4 (#79)

Basic Information

Formula
Pm5Pt4O
Alex-ID
agm003658874
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
240.79
ų
Cell a
5.8473
Å
Cell b
7.0518
Å
Cell c
7.0518
Å
α angle
80.10
°
β angle
65.51
°
γ angle
65.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Pt4O
Pm
5.00 · 50.0%
Pt
4.00 · 40.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
-1.4001
eV/atom
Corrected total energy
-67.0647
eV
Raw total energy
-66.3624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Pm5Pt3 Pm2O3 PmPt

Computed at

2022-04-07 17:56:13.400571

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: agm003658874).

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 agm003658874
data_agm003658874
_cell_length_a     5.84731
_cell_length_b     7.05176
_cell_length_c     7.05176
_cell_angle_alpha  80.10214
_cell_angle_beta   65.50593
_cell_angle_gamma  65.50593
_cell_volume       240.78971
_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 0.89677 0.37715 0.82931 1.00000
  Pm2 Pm 0.27392 0.82931 0.62285 1.00000
  Pm3 Pm 0.72608 0.17069 0.37715 1.00000
  Pm4 Pm 0.10323 0.62285 0.17069 1.00000
  Pm5 Pm 0.45319 0.00000 0.00000 1.00000
  Pt1 Pt 0.41287 0.39681 0.77859 1.00000
  Pt2 Pt 0.80968 0.77859 0.60319 1.00000
  Pt3 Pt 0.19146 0.22141 0.39681 1.00000
  Pt4 Pt 0.58827 0.60319 0.22141 1.00000
  O1 O 0.05483 1.00000 1.00000 1.00000
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