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Ba2PaAgO6

Alexandria ALEX

Alex-ID: agm013999991 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2PaAgO6
Alex-ID
agm013999991
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.27
ų
Cell a
6.4359
Å
Cell b
6.4359
Å
Cell c
5.9148
Å
α angle
63.67
°
β angle
63.67
°
γ angle
54.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PaAgO6
Ba
2.00 · 20.0%
Pa
1.00 · 10.0%
Ag
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-2.8634
eV/atom
Corrected total energy
-74.5787
eV
Raw total energy
-70.3649
eV

Electronic Structure

Indirect band gap
0.6099
eV
Direct band gap
0.7387
eV
DOS at Fermi level
-0.2123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2149_spg139

Decomposition

Ba2AgO3 BaO3 Ba2Pa2O7 Ba(AgO2)2

Computed at

2024-09-13 12:52:38.072724

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: agm013999991).

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 agm013999991
data_agm013999991
_cell_length_a     6.43589
_cell_length_b     6.43589
_cell_length_c     5.91478
_cell_angle_alpha  63.66655
_cell_angle_beta   63.66655
_cell_angle_gamma  54.19511
_cell_volume       172.26950
_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 0.25317 0.25317 0.22428 1.00000
  Ba2 Ba 0.74683 0.74683 0.77572 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  O1 O 0.70415 0.70415 0.37440 1.00000
  O2 O 0.19173 0.70887 0.81013 1.00000
  O3 O 0.29113 0.80827 0.18987 1.00000
  O4 O 0.70887 0.19173 0.81013 1.00000
  O5 O 0.80827 0.29113 0.18987 1.00000
  O6 O 0.29585 0.29585 0.62560 1.00000
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