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Pr4Pt2Br5

Alexandria ALEX

Alex-ID: agm005662432 · Space group: Immm (#71)

Basic Information

Formula
Pr4Pt2Br5
Alex-ID
agm005662432
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
471.99
ų
Cell a
4.0236
Å
Cell b
8.4962
Å
Cell c
14.5849
Å
α angle
106.93
°
β angle
97.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Pt2Br5
Pr
4.00 · 36.4%
Pt
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2031
eV/atom
Formation energy
-1.3590
eV/atom
Corrected total energy
-54.6252
eV
Raw total energy
-54.6252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8599
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C5_234_spg71

Decomposition

Pr3PtBr3 PrPt PrBr3

Computed at

2023-06-21 10:49:34.046014

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: agm005662432).

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 agm005662432
data_agm005662432
_cell_length_a     4.02361
_cell_length_b     8.49617
_cell_length_c     14.58491
_cell_angle_alpha  106.93376
_cell_angle_beta   97.92456
_cell_angle_gamma  90.00001
_cell_volume       471.99224
_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 0.29514 1.00000 1.00000
  Pr2 Pr 0.65049 0.65048 0.30097 1.00000
  Pr3 Pr 1.00000 0.70486 0.00000 1.00000
  Pr4 Pr 0.34951 0.34952 0.69903 1.00000
  Pt1 Pt 0.45029 0.45027 0.90054 1.00000
  Pt2 Pt 0.54971 0.54973 0.09946 1.00000
  Br1 Br 0.82155 0.08714 0.64309 1.00000
  Br2 Br 0.82155 0.55595 0.64309 1.00000
  Br3 Br 0.17845 0.44405 0.35691 1.00000
  Br4 Br 0.17845 0.91286 0.35691 1.00000
  Br5 Br 0.50000 0.00000 0.00000 1.00000
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