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Pr3(GaPt)4

Alexandria ALEX

Alex-ID: agm005706705 · Space group: Immm (#71)

Basic Information

Formula
Pr3(GaPt)4
Alex-ID
agm005706705
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
231.95
ų
Cell a
4.3518
Å
Cell b
4.0501
Å
Cell c
13.4918
Å
α angle
98.63
°
β angle
99.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(GaPt)4
Pr
3.00 · 27.3%
Ga
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.9302
eV/atom
Corrected total energy
-61.0535
eV
Raw total energy
-61.0535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Pr3(GaPt)4

Computed at

2023-06-29 19:52:30.029724

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: agm005706705).

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 agm005706705
data_agm005706705
_cell_length_a     4.35184
_cell_length_b     4.05006
_cell_length_c     13.49183
_cell_angle_alpha  98.63233
_cell_angle_beta   99.28099
_cell_angle_gamma  89.99999
_cell_volume       231.95350
_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 0.35502 0.85502 0.71004 1.00000
  Pr2 Pr 0.64498 0.14498 0.28996 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.80573 0.30573 0.61145 1.00000
  Ga2 Ga 0.45169 0.45169 0.90339 1.00000
  Ga3 Ga 0.54831 0.54831 0.09661 1.00000
  Ga4 Ga 0.19427 0.69427 0.38855 1.00000
  Pt1 Pt 0.25223 0.25223 0.50446 1.00000
  Pt2 Pt 0.09798 0.59798 0.19597 1.00000
  Pt3 Pt 0.90202 0.40202 0.80403 1.00000
  Pt4 Pt 0.74777 0.74777 0.49554 1.00000
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