MgTe4Pb6(BrO3)4

Alexandria ALEX

Alex-ID: agm005271906 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgTe4Pb6(BrO3)4

Alex-ID

agm005271906

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

628.11

Å³

Cell a

5.7948

Cell b

9.5889

Cell c

12.2332

α angle

104.76

β angle

91.09

γ angle

106.23

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

0.1396

eV/atom

Formation energy

-1.4021

eV/atom

Corrected total energy

-140.4590

Raw total energy

-132.0315

Electronic Structure

Indirect band gap

2.0860

Direct band gap

2.0860

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C4D6E12_4_spg1

Decomposition

Mg2Te3O8 TePb3(BrO2)2 Te

Computed at

2023-05-11 02:49:05.351157

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: agm005271906).

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 agm005271906
data_agm005271906
_cell_length_a     5.79482
_cell_length_b     9.58891
_cell_length_c     12.23321
_cell_angle_alpha  104.76374
_cell_angle_beta   91.08924
_cell_angle_gamma  106.23395
_cell_volume       628.11186
_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 0.60011 0.30553 0.94717 1.00000
  Te1 Te 0.41673 0.81215 0.90584 1.00000
  Te2 Te 0.56565 0.13606 0.10605 1.00000
  Te3 Te 0.15769 0.29876 0.59262 1.00000
  Te4 Te 0.83482 0.71634 0.39743 1.00000
  Pb1 Pb 0.79320 0.54519 0.76786 1.00000
  Pb2 Pb 0.21232 0.46266 0.21467 1.00000
  Pb3 Pb 0.98550 0.96935 0.80606 1.00000
  Pb4 Pb 0.03889 0.06662 0.25935 1.00000
  Pb5 Pb 0.37971 0.68871 0.59322 1.00000
  Pb6 Pb 0.68353 0.34417 0.40116 1.00000
  Br1 Br 0.17641 0.34571 0.91904 1.00000
  Br2 Br 0.79286 0.57943 0.06572 1.00000
  Br3 Br 0.58521 0.16338 0.73816 1.00000
  Br4 Br 0.45880 0.96295 0.37857 1.00000
  O1 O 0.61400 0.74744 0.77451 1.00000
  O2 O 0.15821 0.74890 0.77593 1.00000
  O3 O 0.36049 0.24217 0.21515 1.00000
  O4 O 0.87290 0.25372 0.22333 1.00000
  O5 O 0.71724 0.98097 0.94923 1.00000
  O6 O 0.26280 0.97672 0.95758 1.00000
  O7 O 0.11386 0.24528 0.43251 1.00000
  O8 O 0.83158 0.77171 0.55568 1.00000
  O9 O 0.46031 0.45017 0.60851 1.00000
  O10 O 0.98019 0.44006 0.60806 1.00000
  O11 O 0.53148 0.56118 0.37113 1.00000
  O12 O 0.00957 0.57042 0.38189 1.00000

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