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PmPr3Pt

Alexandria ALEX

Alex-ID: agm003711596 · Space group: Pm (#6)

Basic Information

Formula
PmPr3Pt
Alex-ID
agm003711596
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
326.63
ų
Cell a
5.7040
Å
Cell b
7.6574
Å
Cell c
7.6747
Å
α angle
102.99
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr3Pt
Pm
2.00 · 20.0%
Pr
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.3913
eV/atom
Corrected total energy
-54.2938
eV
Raw total energy
-54.2938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.9942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4932_spg6

Decomposition

Pr7Pt3 Pm7Pt3 Pr

Computed at

2022-04-16 17:18:05.248628

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: agm003711596).

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 agm003711596
data_agm003711596
_cell_length_a     5.70403
_cell_length_b     7.65739
_cell_length_c     7.67472
_cell_angle_alpha  102.99420
_cell_angle_beta   90.00019
_cell_angle_gamma  90.00830
_cell_volume       326.63217
_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 0.04304 0.73074 0.39157 1.00000
  Pm2 Pm 0.04305 0.06908 0.90009 1.00000
  Pr1 Pr 0.54305 0.00719 0.62783 1.00000
  Pr2 Pr 0.54315 0.41544 0.01934 1.00000
  Pr3 Pr 0.04309 0.19388 0.44167 1.00000
  Pr4 Pr 0.04321 0.58627 0.84821 1.00000
  Pr5 Pr 0.54312 0.46596 0.49883 1.00000
  Pr6 Pr 0.54304 0.95987 0.16715 1.00000
  Pt1 Pt 0.54329 0.72252 0.82639 1.00000
  Pt2 Pt 0.04313 0.39231 0.15577 1.00000
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