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PrTh3(AlPt2)4

Alexandria ALEX

Alex-ID: agm044798002 · Space group: C2/m (#12)

Basic Information

Formula
PrTh3(AlPt2)4
Alex-ID
agm044798002
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.01
ų
Cell a
5.5961
Å
Cell b
5.5961
Å
Cell c
15.0623
Å
α angle
76.93
°
β angle
103.07
°
γ angle
134.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTh3(AlPt2)4
Pr
1.00 · 6.3%
Th
3.00 · 18.8%
Al
4.00 · 25.0%
Pt
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-1.1286
eV/atom
Corrected total energy
-108.7950
eV
Raw total energy
-108.7950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_80_spg12

Decomposition

Pr(AlPt)2 ThAlPt2 ThPt2

Computed at

2024-12-20 19:39:20

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: agm044798002).

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 agm044798002
data_agm044798002
_cell_length_a     5.59611
_cell_length_b     5.59611
_cell_length_c     15.06233
_cell_angle_alpha  76.93265
_cell_angle_beta   103.06735
_cell_angle_gamma  134.34840
_cell_volume       327.00647
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50078 0.49922 0.75072 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.49922 0.50078 0.24928 1.00000
  Al1 Al 0.75079 0.24921 0.62431 1.00000
  Al2 Al 0.24921 0.75079 0.37569 1.00000
  Al3 Al 0.74810 0.25190 0.12459 1.00000
  Al4 Al 0.25190 0.74810 0.87541 1.00000
  Pt1 Pt 0.32418 0.67582 0.55402 1.00000
  Pt2 Pt 0.82546 0.17454 0.30516 1.00000
  Pt3 Pt 0.31566 0.68434 0.05588 1.00000
  Pt4 Pt 0.82242 0.17758 0.80005 1.00000
  Pt5 Pt 0.67582 0.32418 0.44598 1.00000
  Pt6 Pt 0.17758 0.82242 0.19995 1.00000
  Pt7 Pt 0.68434 0.31566 0.94412 1.00000
  Pt8 Pt 0.17454 0.82546 0.69484 1.00000
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