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Pa4BiO10

Alexandria ALEX

Alex-ID: agm006010219 · Space group: R-3m (#166)

Basic Information

Formula
Pa4BiO10
Alex-ID
agm006010219
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.53
ų
Cell a
3.8818
Å
Cell b
3.8818
Å
Cell c
16.0606
Å
α angle
83.06
°
β angle
83.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4BiO10
Pa
4.00 · 26.7%
Bi
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-3.6745
eV/atom
Corrected total energy
-146.5759
eV
Raw total energy
-139.5530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
11.0269
Total magnetisation
2.6875
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

Pa2O5 Bi

Computed at

2023-08-08 09:53:03.163693

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: agm006010219).

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 agm006010219
data_agm006010219
_cell_length_a     3.88179
_cell_length_b     3.88179
_cell_length_c     16.06056
_cell_angle_alpha  83.05893
_cell_angle_beta   83.05893
_cell_angle_gamma  60.00000
_cell_volume       207.53160
_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
  Pa1 Pa 0.40060 0.40060 0.79821 1.00000
  Pa2 Pa 0.80039 0.80039 0.59884 1.00000
  Pa3 Pa 0.19961 0.19961 0.40116 1.00000
  Pa4 Pa 0.59940 0.59940 0.20179 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.94595 0.94595 0.16214 1.00000
  O2 O 0.15008 0.15008 0.54977 1.00000
  O3 O 0.54924 0.54924 0.35228 1.00000
  O4 O 0.35404 0.35404 0.93787 1.00000
  O5 O 0.75136 0.75136 0.74591 1.00000
  O6 O 0.64596 0.64596 0.06213 1.00000
  O7 O 0.84992 0.84992 0.45023 1.00000
  O8 O 0.24864 0.24864 0.25409 1.00000
  O9 O 0.05405 0.05405 0.83786 1.00000
  O10 O 0.45076 0.45076 0.64772 1.00000
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