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PrH11Pt5

Alexandria ALEX

Alex-ID: agm006581925 · Space group: Cm (#8)

Basic Information

Formula
PrH11Pt5
Alex-ID
agm006581925
Elements
3
Sites
17
Space group
Cm (#8)
Crystal system
monoclinic
Volume
160.12
ų
Cell a
6.0221
Å
Cell b
6.0221
Å
Cell c
5.4383
Å
α angle
64.39
°
β angle
64.39
°
γ angle
81.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH11Pt5
Pr
1.00 · 5.9%
H
11.00 · 64.7%
Pt
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.2012
eV/atom
Corrected total energy
-74.2810
eV
Raw total energy
-74.2810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1599
eV
DOS at Fermi level
1.7470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_223_spg44

Decomposition

Pr(H3Pt)4 PrPt5 H3Pt

Computed at

2024-02-26 10:34:21

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: agm006581925).

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 agm006581925
data_agm006581925
_cell_length_a     6.02214
_cell_length_b     6.02214
_cell_length_c     5.43830
_cell_angle_alpha  64.38546
_cell_angle_beta   64.38546
_cell_angle_gamma  81.82989
_cell_volume       160.12200
_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 0.00027 0.00027 0.04932 1.00000
  H1 H 0.34645 0.34645 0.23729 1.00000
  H2 H 0.74405 0.74405 0.99126 1.00000
  H3 H 0.38010 0.86637 0.14897 1.00000
  H4 H 0.45578 0.24170 0.74753 1.00000
  H5 H 0.24170 0.45578 0.74753 1.00000
  H6 H 0.86637 0.38010 0.14897 1.00000
  H7 H 0.03457 0.03457 0.49803 1.00000
  H8 H 0.61012 0.11175 0.41745 1.00000
  H9 H 0.51623 0.73878 0.47558 1.00000
  H10 H 0.73878 0.51623 0.47558 1.00000
  H11 H 0.11175 0.61012 0.41745 1.00000
  Pt1 Pt 0.60182 0.97397 0.78342 1.00000
  Pt2 Pt 0.37388 0.00846 0.38239 1.00000
  Pt3 Pt 0.00846 0.37388 0.38239 1.00000
  Pt4 Pt 0.97397 0.60182 0.78342 1.00000
  Pt5 Pt 0.49564 0.49564 0.81330 1.00000
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