NbBi8Mo(ClO8)2

Alexandria ALEX

Alex-ID: agm010416619 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula

NbBi8Mo(ClO8)2

Alex-ID

agm010416619

Elements

Sites

Space group

Imm2 (#44)

Crystal system

orthorhombic

Volume

457.13

Å³

Cell a

15.0972

Cell b

15.0972

Cell c

15.0972

α angle

158.83

β angle

158.40

γ angle

30.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NbBi8Mo(ClO8)2

1.00 · 3.6%

8.00 · 28.6%

1.00 · 3.6%

2.00 · 7.1%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0310

eV/atom

Formation energy

-1.8973

eV/atom

Corrected total energy

-186.9128

Raw total energy

-172.1452

Electronic Structure

Indirect band gap

0.3101

Direct band gap

0.4384

DOS at Fermi level

1.2897

Total magnetisation

1.0016

μB

Additional Information

Prototype ID

ABC2D8E16_1_spg44

Decomposition

Bi10(MoO8)3 Bi3ClO4 NbBi4ClO8 BiClO MoO2

Computed at

2024-08-08 16:10:40.158394

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: agm010416619).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010416619
data_agm010416619
_cell_length_a     15.09725
_cell_length_b     15.09725
_cell_length_c     15.09725
_cell_angle_alpha  158.83275
_cell_angle_beta   158.39947
_cell_angle_gamma  30.42380
_cell_volume       457.12979
_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
  Nb1 Nb 0.52234 0.50000 0.02234 1.00000
  Bi1 Bi 0.17679 0.18072 0.99607 1.00000
  Bi2 Bi 0.67905 0.68103 0.99802 1.00000
  Bi3 Bi 0.31698 0.31897 0.99802 1.00000
  Bi4 Bi 0.81535 0.81928 0.99607 1.00000
  Bi5 Bi 0.02628 0.59293 0.43336 1.00000
  Bi6 Bi 0.51836 0.09231 0.42605 1.00000
  Bi7 Bi 0.33373 0.90769 0.42605 1.00000
  Bi8 Bi 0.84043 0.40707 0.43336 1.00000
  Mo1 Mo 0.02509 0.00000 0.02509 1.00000
  Cl1 Cl 0.76866 0.24980 0.51886 1.00000
  Cl2 Cl 0.26905 0.75020 0.51886 1.00000
  O1 O 0.90209 0.88916 0.50266 1.00000
  O2 O 0.40175 0.39037 0.50444 1.00000
  O3 O 0.11407 0.60963 0.01138 1.00000
  O4 O 0.61350 0.11084 0.01293 1.00000
  O5 O 0.11407 0.10269 0.50444 1.00000
  O6 O 0.61350 0.60057 0.50266 1.00000
  O7 O 0.90209 0.39943 0.01293 1.00000
  O8 O 0.40175 0.89731 0.01138 1.00000
  O9 O 0.12343 0.07019 0.05324 1.00000
  O10 O 0.63434 0.56897 0.06536 1.00000
  O11 O 0.49639 0.43103 0.06536 1.00000
  O12 O 0.98305 0.92981 0.05324 1.00000
  O13 O 0.31068 0.23836 0.54904 1.00000
  O14 O 0.82214 0.73720 0.55933 1.00000
  O15 O 0.82214 0.26280 0.08494 1.00000
  O16 O 0.31068 0.76164 0.07233 1.00000

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