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Pr9HPt6

Alexandria ALEX

Alex-ID: agm073030593 · Space group: R-3 (#148)

Basic Information

Formula
Pr9HPt6
Alex-ID
agm073030593
Elements
3
Sites
16
Space group
R-3 (#148)
Crystal system
trigonal
Volume
407.47
ų
Cell a
7.7662
Å
Cell b
7.7662
Å
Cell c
7.7662
Å
α angle
71.26
°
β angle
71.26
°
γ angle
71.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr9HPt6
Pr
9.00 · 56.3%
H
1.00 · 6.3%
Pt
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.8976
eV/atom
Corrected total energy
-97.1844
eV
Raw total energy
-97.1844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0493
eV
DOS at Fermi level
14.1058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C9_40_spg148

Decomposition

Pr7Pt3 PrH2 PrPt

Computed at

2024-10-29 02:37:25

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: agm073030593).

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 agm073030593
data_agm073030593
_cell_length_a     7.76624
_cell_length_b     7.76624
_cell_length_c     7.76624
_cell_angle_alpha  71.26176
_cell_angle_beta   71.26176
_cell_angle_gamma  71.26176
_cell_volume       407.47070
_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 0.83386 0.60486 0.33737 1.00000
  Pr2 Pr 0.16614 0.39514 0.66263 1.00000
  Pr3 Pr 0.60486 0.33737 0.83386 1.00000
  Pr4 Pr 0.39514 0.66263 0.16614 1.00000
  Pr5 Pr 0.33737 0.83386 0.60486 1.00000
  Pr6 Pr 0.66263 0.16614 0.39514 1.00000
  Pr7 Pr 0.20034 0.20034 0.20034 1.00000
  Pr8 Pr 0.79966 0.79966 0.79966 1.00000
  Pr9 Pr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.16408 0.58863 0.95939 1.00000
  Pt2 Pt 0.83592 0.41137 0.04061 1.00000
  Pt3 Pt 0.58863 0.95939 0.16408 1.00000
  Pt4 Pt 0.41137 0.04061 0.83592 1.00000
  Pt5 Pt 0.95939 0.16408 0.58863 1.00000
  Pt6 Pt 0.04061 0.83592 0.41137 1.00000
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