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Ba4In(BiO4)3

Alexandria ALEX

Alex-ID: agm044706997 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba4In(BiO4)3
Alex-ID
agm044706997
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.63
ų
Cell a
6.1558
Å
Cell b
6.1558
Å
Cell c
10.6632
Å
α angle
73.65
°
β angle
106.35
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4In(BiO4)3
Ba
4.00 · 20.0%
In
1.00 · 5.0%
Bi
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2694
eV/atom
Corrected total energy
-126.9902
eV
Raw total energy
-118.5627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4303
eV
DOS at Fermi level
2.0409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_10_spg1

Decomposition

Ba4In(BiO4)3

Computed at

2024-12-19 12:37:29

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: agm044706997).

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 agm044706997
data_agm044706997
_cell_length_a     6.15575
_cell_length_b     6.15575
_cell_length_c     10.66318
_cell_angle_alpha  73.64759
_cell_angle_beta   106.35241
_cell_angle_gamma  120.09210
_cell_volume       330.63098
_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 0.12971 0.87029 0.38222 1.00000
  Ba2 Ba 0.62450 0.37550 0.87080 1.00000
  Ba3 Ba 0.37550 0.62450 0.12920 1.00000
  Ba4 Ba 0.87029 0.12971 0.61778 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.75193 0.24807 0.25505 1.00000
  Bi2 Bi 0.24807 0.75193 0.74495 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.90550 0.09450 0.15931 1.00000
  O2 O 0.40221 0.59779 0.65295 1.00000
  O3 O 0.59779 0.40221 0.34705 1.00000
  O4 O 0.09450 0.90550 0.84069 1.00000
  O5 O 0.60649 0.88972 0.38998 1.00000
  O6 O 0.11126 0.39793 0.88922 1.00000
  O7 O 0.39793 0.11126 0.11078 1.00000
  O8 O 0.88972 0.60649 0.61002 1.00000
  O9 O 0.11028 0.39351 0.38998 1.00000
  O10 O 0.60207 0.88874 0.88922 1.00000
  O11 O 0.88874 0.60207 0.11078 1.00000
  O12 O 0.39351 0.11028 0.61002 1.00000
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