Mg9Cd6Si4(BiO14)2

Alexandria ALEX

Alex-ID: agm010637487 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Mg9Cd6Si4(BiO14)2

Alex-ID

agm010637487

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

620.13

Å³

Cell a

5.7977

Cell b

9.4975

Cell c

11.8355

α angle

87.02

β angle

76.15

γ angle

78.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg9Cd6Si4(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

0.0406

eV/atom

Formation energy

-2.4683

eV/atom

Corrected total energy

-309.1220

Raw total energy

-289.4579

Electronic Structure

Indirect band gap

1.2634

Direct band gap

1.3843

DOS at Fermi level

-0.0040

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C6D9E28_0_spg2

Decomposition

Mg4Bi2O9 Cd7(BiO6)2 MgO Mg2SiO4

Computed at

2024-12-09 04:14:43

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: agm010637487).

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 agm010637487
data_agm010637487
_cell_length_a     5.79772
_cell_length_b     9.49749
_cell_length_c     11.83551
_cell_angle_alpha  87.01803
_cell_angle_beta   76.14767
_cell_angle_gamma  78.53867
_cell_volume       620.12943
_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 0.65133 0.67582 0.28587 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.92291 0.64606 0.71871 1.00000
  Mg4 Mg 0.28196 0.00410 0.42320 1.00000
  Mg5 Mg 0.43182 0.00526 0.13964 1.00000
  Mg6 Mg 0.56818 0.99474 0.86036 1.00000
  Mg7 Mg 0.71804 0.99590 0.57680 1.00000
  Mg8 Mg 0.07709 0.35394 0.28129 1.00000
  Mg9 Mg 0.34867 0.32418 0.71413 1.00000
  Cd1 Cd 0.65198 0.35290 0.14825 1.00000
  Cd2 Cd 0.07276 0.65471 0.43523 1.00000
  Cd3 Cd 0.20973 0.65788 0.14016 1.00000
  Cd4 Cd 0.79027 0.34212 0.85984 1.00000
  Cd5 Cd 0.92724 0.34529 0.56477 1.00000
  Cd6 Cd 0.34802 0.64710 0.85175 1.00000
  Si1 Si 0.75431 0.69780 0.00262 1.00000
  Si2 Si 0.51639 0.30369 0.43181 1.00000
  Si3 Si 0.48361 0.69631 0.56819 1.00000
  Si4 Si 0.24569 0.30220 0.99738 1.00000
  Bi1 Bi 0.13364 0.99384 0.71995 1.00000
  Bi2 Bi 0.86636 0.00616 0.28005 1.00000
  O1 O 0.57334 0.89240 0.28699 1.00000
  O2 O 0.43173 0.87784 0.57010 1.00000
  O3 O 0.67719 0.87447 0.00386 1.00000
  O4 O 0.71547 0.35706 0.32374 1.00000
  O5 O 0.44825 0.65122 0.44271 1.00000
  O6 O 0.72683 0.10895 0.13939 1.00000
  O7 O 0.60585 0.62848 0.12650 1.00000
  O8 O 0.95792 0.35059 0.00365 1.00000
  O9 O 0.24109 0.36452 0.41366 1.00000
  O10 O 0.85436 0.87493 0.71540 1.00000
  O11 O 0.02135 0.42270 0.71213 1.00000
  O12 O 0.13990 0.89836 0.14043 1.00000
  O13 O 0.29171 0.37001 0.11489 1.00000
  O14 O 0.98117 0.89827 0.42586 1.00000
  O15 O 0.01883 0.10173 0.57414 1.00000
  O16 O 0.70829 0.62999 0.88511 1.00000
  O17 O 0.86010 0.10164 0.85957 1.00000
  O18 O 0.97865 0.57730 0.28787 1.00000
  O19 O 0.14564 0.12507 0.28460 1.00000
  O20 O 0.75891 0.63548 0.58634 1.00000
  O21 O 0.04208 0.64941 0.99635 1.00000
  O22 O 0.39415 0.37152 0.87350 1.00000
  O23 O 0.27317 0.89105 0.86061 1.00000
  O24 O 0.55175 0.34878 0.55729 1.00000
  O25 O 0.28453 0.64294 0.67626 1.00000
  O26 O 0.32281 0.12553 0.99614 1.00000
  O27 O 0.56827 0.12216 0.42990 1.00000
  O28 O 0.42666 0.10760 0.71301 1.00000

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