MgTe4Pb6(BrO3)4

Alexandria ALEX

Alex-ID: agm005284157 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

MgTe4Pb6(BrO3)4

Alex-ID

agm005284157

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

577.17

Å³

Cell a

9.4898

Cell b

9.4898

Cell c

11.4285

α angle

73.53

β angle

73.53

γ angle

35.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgTe4Pb6(BrO3)4

1.00 · 3.7%

4.00 · 14.8%

6.00 · 22.2%

4.00 · 14.8%

12.00 · 44.4%

Energy & Stability

Energy above hull

0.1950

eV/atom

Formation energy

-1.3468

eV/atom

Corrected total energy

-138.9639

Raw total energy

-130.5364

Electronic Structure

Indirect band gap

0.5503

Direct band gap

0.6285

DOS at Fermi level

0.1348

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C4D6E12_5_spg5

Decomposition

Mg2Te3O8 TePb3(BrO2)2 Te

Computed at

2023-05-11 02:14:50.744414

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: agm005284157).

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 agm005284157
data_agm005284157
_cell_length_a     9.48976
_cell_length_b     9.48976
_cell_length_c     11.42854
_cell_angle_alpha  73.52794
_cell_angle_beta   73.52794
_cell_angle_gamma  35.98059
_cell_volume       577.17305
_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 0.34656 0.65344 0.50000 1.00000
  Te1 Te 0.40536 0.39886 0.05274 1.00000
  Te2 Te 0.60114 0.59464 0.94726 1.00000
  Te3 Te 0.11540 0.14446 0.42101 1.00000
  Te4 Te 0.85554 0.88460 0.57899 1.00000
  Pb1 Pb 0.77683 0.72064 0.20791 1.00000
  Pb2 Pb 0.27936 0.22317 0.79209 1.00000
  Pb3 Pb 0.96408 0.97128 0.19748 1.00000
  Pb4 Pb 0.02872 0.03592 0.80252 1.00000
  Pb5 Pb 0.35156 0.29709 0.40123 1.00000
  Pb6 Pb 0.70291 0.64844 0.59877 1.00000
  Br1 Br 0.16495 0.20770 0.10568 1.00000
  Br2 Br 0.79230 0.83505 0.89432 1.00000
  Br3 Br 0.57106 0.51538 0.28806 1.00000
  Br4 Br 0.48462 0.42894 0.71194 1.00000
  O1 O 0.59540 0.14674 0.18650 1.00000
  O2 O 0.12850 0.60796 0.17674 1.00000
  O3 O 0.39204 0.87150 0.82326 1.00000
  O4 O 0.85326 0.40460 0.81350 1.00000
  O5 O 0.71925 0.28075 0.00000 1.00000
  O6 O 0.29934 0.70066 0.00000 1.00000
  O7 O 0.04503 0.18526 0.59186 1.00000
  O8 O 0.81474 0.95497 0.40814 1.00000
  O9 O 0.42968 0.98466 0.39403 1.00000
  O10 O 0.96363 0.46744 0.38974 1.00000
  O11 O 0.53256 0.03637 0.61026 1.00000
  O12 O 0.01534 0.57032 0.60597 1.00000

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