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DyPa2BiO8

Alexandria ALEX

Alex-ID: agm062400892 · Space group: Pmmm (#47)

Basic Information

Formula
DyPa2BiO8
Alex-ID
agm062400892
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
161.59
ų
Cell a
3.8393
Å
Cell b
5.4779
Å
Cell c
7.6833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPa2BiO8
Dy
1.00 · 8.3%
Pa
2.00 · 16.7%
Bi
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-3.6541
eV/atom
Corrected total energy
-110.9971
eV
Raw total energy
-105.3788
eV

Electronic Structure

Indirect band gap
2.0595
eV
Direct band gap
2.1968
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_34_spg12

Decomposition

DyPaO4 PaBiO4

Computed at

2024-12-20 04:56:30

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: agm062400892).

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 agm062400892
data_agm062400892
_cell_length_a     3.83926
_cell_length_b     5.47795
_cell_length_c     7.68326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.58881
_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
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.74656 1.00000
  Pa2 Pa 0.50000 0.00000 0.25344 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.23550 0.25633 1.00000
  O2 O 0.50000 0.23049 0.00000 1.00000
  O3 O 0.00000 0.76450 0.25633 1.00000
  O4 O 0.00000 0.76450 0.74367 1.00000
  O5 O 0.50000 0.76951 0.00000 1.00000
  O6 O 0.00000 0.23550 0.74367 1.00000
  O7 O 0.50000 0.23996 0.50000 1.00000
  O8 O 0.50000 0.76004 0.50000 1.00000
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