ScBi8Mo(IO8)2

Alexandria ALEX

Alex-ID: agm010440169 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

ScBi8Mo(IO8)2

Alex-ID

agm010440169

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

485.36

Å³

Cell a

15.8627

Cell b

15.8627

Cell c

5.5492

α angle

80.17

β angle

80.17

γ angle

20.67

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ScBi8Mo(IO8)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

0.0555

eV/atom

Formation energy

-1.7930

eV/atom

Corrected total energy

-180.8454

Raw total energy

-166.0778

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

15.8442

Total magnetisation

0.0006

μB

Additional Information

Prototype ID

ABC2D8E16_1_spg44

Decomposition

Bi10(MoO8)3 Bi3IO4 Bi4I2O5 BiIO4 Sc2O3

Computed at

2024-08-24 23:53:56.203349

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: agm010440169).

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 agm010440169
data_agm010440169
_cell_length_a     15.86272
_cell_length_b     15.86272
_cell_length_c     5.54919
_cell_angle_alpha  80.16844
_cell_angle_beta   80.16844
_cell_angle_gamma  20.66834
_cell_volume       485.36164
_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
  Sc1 Sc 0.37928 0.62072 0.50000 1.00000
  Bi1 Bi 0.55896 0.77602 0.31900 1.00000
  Bi2 Bi 0.22398 0.44104 0.68100 1.00000
  Bi3 Bi 0.71709 0.94481 0.16314 1.00000
  Bi4 Bi 0.05519 0.28291 0.83686 1.00000
  Bi5 Bi 0.03650 0.13107 0.41566 1.00000
  Bi6 Bi 0.86893 0.96350 0.58434 1.00000
  Bi7 Bi 0.36364 0.47175 0.09269 1.00000
  Bi8 Bi 0.52825 0.63636 0.90731 1.00000
  Mo1 Mo 0.86545 0.13455 0.00000 1.00000
  I1 I 0.11965 0.38266 0.25148 1.00000
  I2 I 0.61734 0.88035 0.74852 1.00000
  O1 O 0.37817 0.74890 0.54638 1.00000
  O2 O 0.25110 0.62183 0.45362 1.00000
  O3 O 0.75947 0.12198 0.18052 1.00000
  O4 O 0.87802 0.24053 0.81948 1.00000
  O5 O 0.52831 0.21044 0.86715 1.00000
  O6 O 0.78956 0.47169 0.13285 1.00000
  O7 O 0.28796 0.97177 0.08949 1.00000
  O8 O 0.02823 0.71204 0.91051 1.00000
  O9 O 0.73544 0.54230 0.64394 1.00000
  O10 O 0.45770 0.26456 0.35606 1.00000
  O11 O 0.94447 0.77274 0.43783 1.00000
  O12 O 0.22726 0.05553 0.56217 1.00000
  O13 O 0.06778 0.89986 0.78147 1.00000
  O14 O 0.10014 0.93222 0.21853 1.00000
  O15 O 0.62219 0.41602 0.21015 1.00000
  O16 O 0.58398 0.37781 0.78985 1.00000

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