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Pr4SnH

Alexandria ALEX

Alex-ID: agm003756512 · Space group: C2/c (#15)

Basic Information

Formula
Pr4SnH
Alex-ID
agm003756512
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
333.60
ų
Cell a
6.1412
Å
Cell b
7.4715
Å
Cell c
8.2736
Å
α angle
107.37
°
β angle
111.87
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SnH
Pr
8.00 · 66.7%
Sn
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
-0.3164
eV/atom
Corrected total energy
-56.5538
eV
Raw total energy
-56.5538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.9914
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_52_spg15

Decomposition

Pr5Sn3 Pr PrH2

Computed at

2022-04-18 14:05:14.993633

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: agm003756512).

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 agm003756512
data_agm003756512
_cell_length_a     6.14120
_cell_length_b     7.47153
_cell_length_c     8.27358
_cell_angle_alpha  107.36905
_cell_angle_beta   111.86945
_cell_angle_gamma  89.97477
_cell_volume       333.60262
_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 0.49003 0.04840 0.80441 1.00000
  Pr2 Pr 0.68465 0.45142 0.19518 1.00000
  Pr3 Pr 0.50997 0.95160 0.19559 1.00000
  Pr4 Pr 0.31535 0.54858 0.80482 1.00000
  Pr5 Pr 0.91016 0.84935 0.64247 1.00000
  Pr6 Pr 0.26646 0.65020 0.35658 1.00000
  Pr7 Pr 0.08984 0.15065 0.35753 1.00000
  Pr8 Pr 0.73354 0.34980 0.64342 1.00000
  Sn1 Sn 0.88644 0.75061 0.99994 1.00000
  Sn2 Sn 0.11356 0.24939 0.00006 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
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