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Pr4ErPt3

Alexandria ALEX

Alex-ID: agm012536701 · Space group: C2/c (#15)

Basic Information

Formula
Pr4ErPt3
Alex-ID
agm012536701
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
432.78
ų
Cell a
8.3726
Å
Cell b
8.3726
Å
Cell c
6.6510
Å
α angle
74.78
°
β angle
74.78
°
γ angle
81.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ErPt3
Pr
8.00 · 50.0%
Er
2.00 · 12.5%
Pt
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.8702
eV/atom
Corrected total energy
-97.8488
eV
Raw total energy
-97.8488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
16.1679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

Pr2Er3Pt4 Pr7Pt3 PrPt

Computed at

2024-06-01 09:02:25.587954

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: agm012536701).

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 agm012536701
data_agm012536701
_cell_length_a     8.37263
_cell_length_b     8.37263
_cell_length_c     6.65097
_cell_angle_alpha  74.77892
_cell_angle_beta   74.77892
_cell_angle_gamma  81.86358
_cell_volume       432.77924
_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
  Pr1 Pr 0.30284 0.87168 0.96423 1.00000
  Pr2 Pr 0.69716 0.12832 0.03577 1.00000
  Pr3 Pr 0.88276 0.70693 0.10582 1.00000
  Pr4 Pr 0.12832 0.69716 0.53577 1.00000
  Pr5 Pr 0.11724 0.29307 0.89418 1.00000
  Pr6 Pr 0.87168 0.30284 0.46423 1.00000
  Pr7 Pr 0.29307 0.11724 0.39418 1.00000
  Pr8 Pr 0.70693 0.88276 0.60582 1.00000
  Er1 Er 0.51035 0.48965 0.25000 1.00000
  Er2 Er 0.48965 0.51035 0.75000 1.00000
  Pt1 Pt 0.99974 0.00026 0.25000 1.00000
  Pt2 Pt 0.00026 0.99974 0.75000 1.00000
  Pt3 Pt 0.78993 0.49409 0.86536 1.00000
  Pt4 Pt 0.21007 0.50591 0.13464 1.00000
  Pt5 Pt 0.50591 0.21007 0.63464 1.00000
  Pt6 Pt 0.49409 0.78993 0.36536 1.00000
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