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K3Nd3BiO8

Alexandria ALEX

Alex-ID: agm004684232 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K3Nd3BiO8
Alex-ID
agm004684232
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.97
ų
Cell a
7.2148
Å
Cell b
7.2151
Å
Cell c
7.6085
Å
α angle
118.32
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Nd3BiO8
K
3.00 · 20.0%
Nd
3.00 · 20.0%
Bi
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-2.6741
eV/atom
Corrected total energy
-101.2813
eV
Raw total energy
-95.6630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_44_spg12

Decomposition

K3BiO4 K3BiO3 Nd2O3

Computed at

2023-02-12 12:54:48.289376

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: agm004684232).

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 agm004684232
data_agm004684232
_cell_length_a     7.21477
_cell_length_b     7.21508
_cell_length_c     7.60852
_cell_angle_alpha  118.31684
_cell_angle_beta   89.99363
_cell_angle_gamma  120.00469
_cell_volume       286.96793
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  O1 O 0.27144 0.54289 0.31446 1.00000
  O2 O 0.72856 0.45711 0.68554 1.00000
  O3 O 0.77985 0.55976 0.31617 1.00000
  O4 O 0.22015 0.44024 0.68383 1.00000
  O5 O 0.77984 0.03619 0.31620 1.00000
  O6 O 0.22016 0.96381 0.68380 1.00000
  O7 O 0.25635 0.03623 0.31619 1.00000
  O8 O 0.74365 0.96377 0.68381 1.00000
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