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SmPa2O6

Alexandria ALEX

Alex-ID: agm097608562 · Space group: C2 (#5)

Basic Information

Formula
SmPa2O6
Alex-ID
agm097608562
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
128.79
ų
Cell a
3.9307
Å
Cell b
3.9289
Å
Cell c
8.5602
Å
α angle
80.79
°
β angle
80.78
°
γ angle
89.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPa2O6
Sm
1.00 · 11.1%
Pa
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
-3.9852
eV/atom
Corrected total energy
-89.3367
eV
Raw total energy
-85.1229
eV

Electronic Structure

Indirect band gap
0.0390
eV
Direct band gap
0.0390
eV
DOS at Fermi level
2.4173
Total magnetisation
1.0469
μB

Additional Information

Prototype ID

AB2C6_891_spg12

Decomposition

SmPa2O6

Computed at

2025-04-07 05:14:31

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: agm097608562).

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 agm097608562
data_agm097608562
_cell_length_a     3.93067
_cell_length_b     3.92892
_cell_length_c     8.56021
_cell_angle_alpha  80.78896
_cell_angle_beta   80.78310
_cell_angle_gamma  89.41143
_cell_volume       128.79261
_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
  Sm1 Sm 0.46949 0.52993 0.74996 1.00000
  Pa1 Pa 0.85259 0.94091 0.06651 1.00000
  Pa2 Pa 0.05838 0.14676 0.43332 1.00000
  O1 O 0.91224 0.47468 0.93885 1.00000
  O2 O 0.52469 0.08760 0.56097 1.00000
  O3 O 0.42388 0.96859 0.90954 1.00000
  O4 O 0.36114 0.13501 0.20120 1.00000
  O5 O 0.03074 0.57566 0.59063 1.00000
  O6 O 0.86686 0.64087 0.29902 1.00000
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