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Pr2Sn3H2Pt5

Alexandria ALEX

Alex-ID: agm006406007 · Space group: C2 (#5)

Basic Information

Formula
Pr2Sn3H2Pt5
Alex-ID
agm006406007
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
230.71
ų
Cell a
4.6941
Å
Cell b
4.6981
Å
Cell c
11.1249
Å
α angle
75.89
°
β angle
75.93
°
γ angle
88.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sn3H2Pt5
Pr
2.00 · 16.7%
Sn
3.00 · 25.0%
H
2.00 · 16.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2781
eV/atom
Formation energy
-0.4742
eV/atom
Corrected total energy
-64.1861
eV
Raw total energy
-64.1861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
7.3111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D5_16_spg139

Decomposition

PrSnHPt PrH4Pt SnPt Pr15Pt32

Computed at

2024-07-02 07:57:41.837243

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: agm006406007).

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 agm006406007
data_agm006406007
_cell_length_a     4.69407
_cell_length_b     4.69813
_cell_length_c     11.12488
_cell_angle_alpha  75.89233
_cell_angle_beta   75.93088
_cell_angle_gamma  88.16230
_cell_volume       230.70756
_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 0.68822 0.69482 0.63850 1.00000
  Pr2 Pr 0.30322 0.31363 0.36149 1.00000
  Sn1 Sn 0.16481 0.14261 0.68247 1.00000
  Sn2 Sn 0.85476 0.83760 0.31771 1.00000
  Sn3 Sn 0.03926 0.96038 0.99984 1.00000
  H1 H 0.25962 0.27097 0.14198 1.00000
  H2 H 0.72978 0.73900 0.85780 1.00000
  Pt1 Pt 0.58008 0.13151 0.82849 1.00000
  Pt2 Pt 0.47721 0.93796 0.15542 1.00000
  Pt3 Pt 0.06340 0.52191 0.84382 1.00000
  Pt4 Pt 0.86723 0.42202 0.17252 1.00000
  Pt5 Pt 0.47242 0.52759 0.99996 1.00000
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