Navigation

HEAS Data Platform · Materials Science Database

Pr2PaSnO8

Alexandria ALEX

Alex-ID: agm004900535 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pr2PaSnO8
Alex-ID
agm004900535
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
166.98
ų
Cell a
3.9169
Å
Cell b
5.5905
Å
Cell c
7.6426
Å
α angle
90.01
°
β angle
90.00
°
γ angle
93.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2PaSnO8
Pr
2.00 · 16.7%
Pa
1.00 · 8.3%
Sn
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2185
eV/atom
Formation energy
-3.2089
eV/atom
Corrected total energy
-101.2423
eV
Raw total energy
-95.6240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
9.6410
Total magnetisation
0.9112
μB

Additional Information

Prototype ID

ABC2D8_437_spg47

Decomposition

Pr2Sn2O7 PrO9 SnO2 PrPaO4

Computed at

2023-01-09 06:18:04.225498

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: agm004900535).

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 agm004900535
data_agm004900535
_cell_length_a     3.91690
_cell_length_b     5.59045
_cell_length_c     7.64258
_cell_angle_alpha  90.00810
_cell_angle_beta   89.99890
_cell_angle_gamma  93.81141
_cell_volume       166.98144
_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 0.50001 0.50001 0.75382 1.00000
  Pr2 Pr 0.49999 0.49999 0.24618 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.03300 0.77276 0.24772 1.00000
  O2 O 0.56116 0.77522 0.00004 1.00000
  O3 O 0.96698 0.22717 0.24765 1.00000
  O4 O 0.96700 0.22724 0.75228 1.00000
  O5 O 0.43884 0.22478 0.99996 1.00000
  O6 O 0.03302 0.77283 0.75235 1.00000
  O7 O 0.52387 0.76845 0.50002 1.00000
  O8 O 0.47613 0.23155 0.49998 1.00000
Get direct link