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Ba2SmPaO6

Alexandria ALEX

Alex-ID: agm056031270 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba2SmPaO6
Alex-ID
agm056031270
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
352.46
ų
Cell a
6.2933
Å
Cell b
6.3063
Å
Cell c
10.8775
Å
α angle
90.00
°
β angle
125.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SmPaO6
Ba
4.00 · 20.0%
Sm
2.00 · 10.0%
Pa
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.7281
eV/atom
Corrected total energy
-170.2852
eV
Raw total energy
-161.8577
eV

Electronic Structure

Indirect band gap
3.4123
eV
Direct band gap
3.4724
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

Ba2SmPaO6

Computed at

2024-12-20 03:40:01

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: agm056031270).

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 agm056031270
data_agm056031270
_cell_length_a     6.29333
_cell_length_b     6.30631
_cell_length_c     10.87753
_cell_angle_alpha  90.00000
_cell_angle_beta   125.26934
_cell_angle_gamma  90.00000
_cell_volume       352.46354
_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
  Ba1 Ba 0.74231 0.97549 0.75021 1.00000
  Ba2 Ba 0.74231 0.52451 0.25021 1.00000
  Ba3 Ba 0.25769 0.02451 0.24979 1.00000
  Ba4 Ba 0.25769 0.47549 0.74979 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  O1 O 0.27116 0.71239 0.54131 1.00000
  O2 O 0.27116 0.78761 0.04131 1.00000
  O3 O 0.72884 0.28761 0.45869 1.00000
  O4 O 0.72884 0.21239 0.95869 1.00000
  O5 O 0.66825 0.72911 0.95586 1.00000
  O6 O 0.66825 0.77089 0.45586 1.00000
  O7 O 0.33175 0.27089 0.04414 1.00000
  O8 O 0.33175 0.22911 0.54414 1.00000
  O9 O 0.81987 0.51908 0.74093 1.00000
  O10 O 0.81987 0.98092 0.24093 1.00000
  O11 O 0.18013 0.48092 0.25907 1.00000
  O12 O 0.18013 0.01908 0.75907 1.00000
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