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Sm2PaAsO8

Alexandria ALEX

Alex-ID: agm004902503 · Space group: Cmmm (#65)

Basic Information

Formula
Sm2PaAsO8
Alex-ID
agm004902503
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.02
ų
Cell a
5.0455
Å
Cell b
5.0478
Å
Cell c
6.7970
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2PaAsO8
Sm
2.00 · 16.7%
Pa
1.00 · 8.3%
As
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2731
eV/atom
Formation energy
-3.2178
eV/atom
Corrected total energy
-101.8741
eV
Raw total energy
-96.2558
eV

Electronic Structure

Indirect band gap
2.1641
eV
Direct band gap
2.1710
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

SmPaO4 SmAsO4

Computed at

2023-01-01 22:25:15.294602

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: agm004902503).

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 agm004902503
data_agm004902503
_cell_length_a     5.04546
_cell_length_b     5.04777
_cell_length_c     6.79701
_cell_angle_alpha  89.99712
_cell_angle_beta   90.00145
_cell_angle_gamma  91.86409
_cell_volume       173.01706
_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 0.49972 0.49970 0.76525 1.00000
  Sm2 Sm 0.50028 0.50030 0.23475 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  O1 O 0.17341 0.82491 0.21962 1.00000
  O2 O 0.74022 0.74167 0.99970 1.00000
  O3 O 0.82617 0.17467 0.21963 1.00000
  O4 O 0.82659 0.17509 0.78038 1.00000
  O5 O 0.25978 0.25833 0.00030 1.00000
  O6 O 0.17383 0.82533 0.78037 1.00000
  O7 O 0.70048 0.70281 0.50016 1.00000
  O8 O 0.29952 0.29719 0.49984 1.00000
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