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Pr2Ti2Sn2H

Alexandria ALEX

Alex-ID: agm006539737 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Ti2Sn2H
Alex-ID
agm006539737
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.75
ų
Cell a
8.8685
Å
Cell b
8.8685
Å
Cell c
8.8685
Å
α angle
151.77
°
β angle
151.77
°
γ angle
40.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ti2Sn2H
Pr
2.00 · 28.6%
Ti
2.00 · 28.6%
Sn
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.5434
eV/atom
Corrected total energy
-40.4071
eV
Raw total energy
-40.4071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0578
Total magnetisation
2.4769
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Pr5Sn4 Pr5Sn3H2 Ti3SnH Ti3Sn

Computed at

2024-03-02 14:22:13.454232

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: agm006539737).

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 agm006539737
data_agm006539737
_cell_length_a     8.86848
_cell_length_b     8.86848
_cell_length_c     8.86848
_cell_angle_alpha  151.77028
_cell_angle_beta   151.77028
_cell_angle_gamma  40.34887
_cell_volume       155.74529
_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 0.17480 0.17480 0.00000 1.00000
  Pr2 Pr 0.82520 0.82520 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.38190 0.38190 0.00000 1.00000
  Sn2 Sn 0.61810 0.61810 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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