ZnBi6As2O15

Alexandria ALEX

Alex-ID: agm020368554 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

ZnBi6As2O15

Alex-ID

agm020368554

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

747.92

Å³

Cell a

8.4268

Cell b

8.4268

Cell c

17.3856

α angle

75.95

β angle

75.95

γ angle

38.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnBi6As2O15

2.00 · 4.2%

12.00 · 25.0%

4.00 · 8.3%

30.00 · 62.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.7489

eV/atom

Corrected total energy

-300.4577

Raw total energy

-279.3890

Electronic Structure

Indirect band gap

2.5966

Direct band gap

2.6901

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C6D15_10_spg5

Decomposition

ZnBi6As2O15

Computed at

2024-11-02 10:31:54.952906

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: agm020368554).

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 agm020368554
data_agm020368554
_cell_length_a     8.42683
_cell_length_b     8.42683
_cell_length_c     17.38557
_cell_angle_alpha  75.95346
_cell_angle_beta   75.95346
_cell_angle_gamma  38.82363
_cell_volume       747.91854
_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
  Zn1 Zn 0.34960 0.01563 0.73365 1.00000
  Zn2 Zn 0.98437 0.65040 0.26635 1.00000
  Bi1 Bi 0.90192 0.51946 0.11438 1.00000
  Bi2 Bi 0.28106 0.84774 0.57966 1.00000
  Bi3 Bi 0.17941 0.75874 0.90399 1.00000
  Bi4 Bi 0.77222 0.26898 0.75796 1.00000
  Bi5 Bi 0.08227 0.63242 0.74173 1.00000
  Bi6 Bi 0.36758 0.91773 0.25827 1.00000
  Bi7 Bi 0.48054 0.09808 0.88562 1.00000
  Bi8 Bi 0.24126 0.82059 0.09601 1.00000
  Bi9 Bi 0.61727 0.19471 0.58709 1.00000
  Bi10 Bi 0.73102 0.22778 0.24204 1.00000
  Bi11 Bi 0.80529 0.38273 0.41291 1.00000
  Bi12 Bi 0.15226 0.71894 0.42034 1.00000
  As1 As 0.86718 0.55497 0.60212 1.00000
  As2 As 0.44503 0.13282 0.39788 1.00000
  As3 As 0.50788 0.21495 0.07624 1.00000
  As4 As 0.78505 0.49212 0.92376 1.00000
  O1 O 0.40883 0.52086 0.65992 1.00000
  O2 O 0.03784 0.83245 0.20455 1.00000
  O3 O 0.77443 0.67237 0.84438 1.00000
  O4 O 0.32189 0.37839 0.99749 1.00000
  O5 O 0.62161 0.67811 0.00251 1.00000
  O6 O 0.95041 0.04959 0.50000 1.00000
  O7 O 0.92241 0.02041 0.66341 1.00000
  O8 O 0.74775 0.92982 0.34814 1.00000
  O9 O 0.52152 0.66979 0.16683 1.00000
  O10 O 0.79704 0.91135 0.05569 1.00000
  O11 O 0.08865 0.20296 0.94431 1.00000
  O12 O 0.83669 0.96808 0.83747 1.00000
  O13 O 0.81164 0.60951 0.23970 1.00000
  O14 O 0.54384 0.37139 0.10301 1.00000
  O15 O 0.39049 0.18836 0.76030 1.00000
  O16 O 0.62861 0.45616 0.89699 1.00000
  O17 O 0.03192 0.16331 0.16253 1.00000
  O18 O 0.47914 0.59117 0.34008 1.00000
  O19 O 0.16755 0.96216 0.79545 1.00000
  O20 O 0.97959 0.07759 0.33659 1.00000
  O21 O 0.43601 0.20534 0.48349 1.00000
  O22 O 0.46437 0.53563 0.50000 1.00000
  O23 O 0.97415 0.66774 0.59553 1.00000
  O24 O 0.26680 0.41639 0.33588 1.00000
  O25 O 0.33226 0.02585 0.40447 1.00000
  O26 O 0.79466 0.56399 0.51651 1.00000
  O27 O 0.32763 0.22557 0.15562 1.00000
  O28 O 0.58361 0.73320 0.66412 1.00000
  O29 O 0.07018 0.25225 0.65186 1.00000
  O30 O 0.33021 0.47848 0.83317 1.00000

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