Mg9Zn6Ge4(BiO14)2

Alexandria ALEX

Alex-ID: agm010637523 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Mg9Zn6Ge4(BiO14)2

Alex-ID

agm010637523

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

585.74

Å³

Cell a

5.6224

Cell b

9.2619

Cell c

11.7963

α angle

87.00

β angle

76.34

γ angle

78.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg9Zn6Ge4(BiO14)2

9.00 · 18.4%

6.00 · 12.2%

4.00 · 8.2%

2.00 · 4.1%

28.00 · 57.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.3150

eV/atom

Corrected total energy

-300.5148

Raw total energy

-280.8507

Electronic Structure

Indirect band gap

1.4365

Direct band gap

1.4365

DOS at Fermi level

-0.0006

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C6D9E28_0_spg2

Decomposition

Mg9Zn6Ge4(BiO14)2

Computed at

2024-12-28 19:38:31

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: agm010637523).

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 agm010637523
data_agm010637523
_cell_length_a     5.62245
_cell_length_b     9.26193
_cell_length_c     11.79632
_cell_angle_alpha  87.00094
_cell_angle_beta   76.34149
_cell_angle_gamma  78.90271
_cell_volume       585.74194
_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
  Mg1 Mg 0.64292 0.65444 0.28675 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.92954 0.63711 0.71634 1.00000
  Mg4 Mg 0.27958 0.00321 0.42407 1.00000
  Mg5 Mg 0.42960 0.00246 0.14092 1.00000
  Mg6 Mg 0.57040 0.99754 0.85908 1.00000
  Mg7 Mg 0.72042 0.99679 0.57593 1.00000
  Mg8 Mg 0.07046 0.36289 0.28366 1.00000
  Mg9 Mg 0.35708 0.34556 0.71325 1.00000
  Zn1 Zn 0.65125 0.33717 0.14096 1.00000
  Zn2 Zn 0.05925 0.66686 0.42551 1.00000
  Zn3 Zn 0.20594 0.66106 0.14152 1.00000
  Zn4 Zn 0.79406 0.33894 0.85848 1.00000
  Zn5 Zn 0.94075 0.33314 0.57449 1.00000
  Zn6 Zn 0.34875 0.66283 0.85904 1.00000
  Ge1 Ge 0.76451 0.68856 0.00213 1.00000
  Ge2 Ge 0.50991 0.32081 0.42971 1.00000
  Ge3 Ge 0.49009 0.67919 0.57029 1.00000
  Ge4 Ge 0.23549 0.31144 0.99787 1.00000
  Bi1 Bi 0.13445 0.00210 0.71960 1.00000
  Bi2 Bi 0.86555 0.99790 0.28040 1.00000
  O1 O 0.56563 0.88306 0.28823 1.00000
  O2 O 0.42483 0.87955 0.57150 1.00000
  O3 O 0.69791 0.88396 0.00238 1.00000
  O4 O 0.69485 0.38508 0.29967 1.00000
  O5 O 0.41120 0.63429 0.44221 1.00000
  O6 O 0.72320 0.11496 0.14242 1.00000
  O7 O 0.57685 0.62141 0.13080 1.00000
  O8 O 0.91242 0.36590 0.00186 1.00000
  O9 O 0.19174 0.37109 0.42999 1.00000
  O10 O 0.85909 0.87333 0.71499 1.00000
  O11 O 0.00032 0.40392 0.71545 1.00000
  O12 O 0.14054 0.88473 0.14112 1.00000
  O13 O 0.30116 0.37400 0.12518 1.00000
  O14 O 0.98408 0.88961 0.42769 1.00000
  O15 O 0.01592 0.11039 0.57231 1.00000
  O16 O 0.69884 0.62600 0.87482 1.00000
  O17 O 0.85946 0.11527 0.85888 1.00000
  O18 O 0.99968 0.59608 0.28455 1.00000
  O19 O 0.14091 0.12667 0.28501 1.00000
  O20 O 0.80826 0.62891 0.57001 1.00000
  O21 O 0.08758 0.63410 0.99814 1.00000
  O22 O 0.42315 0.37859 0.86920 1.00000
  O23 O 0.27680 0.88504 0.85758 1.00000
  O24 O 0.58880 0.36571 0.55779 1.00000
  O25 O 0.30515 0.61492 0.70033 1.00000
  O26 O 0.30209 0.11604 0.99762 1.00000
  O27 O 0.57517 0.12045 0.42850 1.00000
  O28 O 0.43437 0.11694 0.71177 1.00000

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