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Dy2PaSnO8

Alexandria ALEX

Alex-ID: agm004900541 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Dy2PaSnO8
Alex-ID
agm004900541
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
152.82
ų
Cell a
3.7625
Å
Cell b
5.3701
Å
Cell c
7.5633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PaSnO8
Dy
2.00 · 16.7%
Pa
1.00 · 8.3%
Sn
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1658
eV/atom
Formation energy
-3.3326
eV/atom
Corrected total energy
-102.3654
eV
Raw total energy
-96.7471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
8.8589
Total magnetisation
0.8056
μB

Additional Information

Prototype ID

ABC2D8_437_spg47

Decomposition

Dy2Sn2O7 DyO5 DyPaO4 SnO2

Computed at

2023-01-09 06:01:54.007677

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: agm004900541).

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 agm004900541
data_agm004900541
_cell_length_a     3.76245
_cell_length_b     5.37014
_cell_length_c     7.56334
_cell_angle_alpha  89.99703
_cell_angle_beta   89.99923
_cell_angle_gamma  90.09725
_cell_volume       152.81635
_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
  Dy1 Dy 0.49999 0.50000 0.75415 1.00000
  Dy2 Dy 0.50001 0.50000 0.24585 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00082 0.76193 0.24576 1.00000
  O2 O 0.50137 0.76813 0.99999 1.00000
  O3 O 0.99919 0.23807 0.24579 1.00000
  O4 O 0.99918 0.23807 0.75424 1.00000
  O5 O 0.49863 0.23187 0.00001 1.00000
  O6 O 0.00081 0.76193 0.75421 1.00000
  O7 O 0.50034 0.75749 0.49999 1.00000
  O8 O 0.49966 0.24251 0.50001 1.00000
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