MgTl2Pb16(Br9O4)2

Alexandria ALEX

Alex-ID: agm005258684 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgTl2Pb16(Br9O4)2

Alex-ID

agm005258684

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,406.84

Å³

Cell a

8.4286

Cell b

12.7920

Cell c

13.0922

α angle

92.70

β angle

86.88

γ angle

92.38

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgTl2Pb16(Br9O4)2

1.00 · 2.2%

2.00 · 4.4%

16.00 · 35.6%

18.00 · 40.0%

8.00 · 17.8%

Energy & Stability

Energy above hull

0.0809

eV/atom

Formation energy

-1.1222

eV/atom

Corrected total energy

-185.9386

Raw total energy

-180.3203

Electronic Structure

Indirect band gap

0.9596

Direct band gap

1.0014

DOS at Fermi level

-0.1381

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C8D16E18_6_spg1

Decomposition

Tl2Pb3Br8 TlPb8Br9O4 PbBr2 MgO Pb

Computed at

2024-10-09 22:38:29

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: agm005258684).

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 agm005258684
data_agm005258684
_cell_length_a     8.42858
_cell_length_b     12.79196
_cell_length_c     13.09224
_cell_angle_alpha  92.69781
_cell_angle_beta   86.87512
_cell_angle_gamma  92.38443
_cell_volume       1406.83989
_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 0.05514 0.57884 0.47544 1.00000
  Tl1 Tl 0.62673 0.78538 0.74348 1.00000
  Tl2 Tl 0.40360 0.24112 0.27623 1.00000
  Pb1 Pb 0.80722 0.32260 0.99105 1.00000
  Pb2 Pb 0.36465 0.19466 0.62310 1.00000
  Pb3 Pb 0.18453 0.66960 0.01705 1.00000
  Pb4 Pb 0.66828 0.37948 0.70825 1.00000
  Pb5 Pb 0.63961 0.10989 0.80008 1.00000
  Pb6 Pb 0.65478 0.80517 0.36349 1.00000
  Pb7 Pb 0.17358 0.84261 0.45902 1.00000
  Pb8 Pb 0.83517 0.97999 0.14604 1.00000
  Pb9 Pb 0.34572 0.61809 0.28582 1.00000
  Pb10 Pb 0.19531 0.47357 0.70556 1.00000
  Pb11 Pb 0.83377 0.16423 0.52182 1.00000
  Pb12 Pb 0.37302 0.88802 0.18833 1.00000
  Pb13 Pb 0.35810 0.30022 0.89348 1.00000
  Pb14 Pb 0.15978 0.01995 0.82734 1.00000
  Pb15 Pb 0.65672 0.68830 0.10381 1.00000
  Pb16 Pb 0.82357 0.51640 0.30406 1.00000
  Br1 Br 0.85180 0.86792 0.94383 1.00000
  Br2 Br 0.10579 0.13816 0.02433 1.00000
  Br3 Br 0.10045 0.47618 0.13962 1.00000
  Br4 Br 0.54917 0.42447 0.10868 1.00000
  Br5 Br 0.42146 0.57420 0.86288 1.00000
  Br6 Br 0.34400 0.63195 0.55517 1.00000
  Br7 Br 0.11620 0.37726 0.48713 1.00000
  Br8 Br 0.13832 0.04502 0.36134 1.00000
  Br9 Br 0.63038 0.06474 0.36526 1.00000
  Br10 Br 0.01086 0.77924 0.21175 1.00000
  Br11 Br 0.87459 0.96268 0.61938 1.00000
  Br12 Br 0.37636 0.93513 0.62240 1.00000
  Br13 Br 0.90808 0.51487 0.88806 1.00000
  Br14 Br 0.63301 0.36599 0.44979 1.00000
  Br15 Br 0.35654 0.87585 0.92953 1.00000
  Br16 Br 0.88163 0.62740 0.63335 1.00000
  Br17 Br 0.59328 0.11941 0.07119 1.00000
  Br18 Br 0.00695 0.24270 0.74953 1.00000
  O1 O 0.63708 0.19874 0.64748 1.00000
  O2 O 0.36887 0.13984 0.79580 1.00000
  O3 O 0.38143 0.70611 0.13056 1.00000
  O4 O 0.63514 0.64311 0.27795 1.00000
  O5 O 0.64243 0.85456 0.19272 1.00000
  O6 O 0.39018 0.35438 0.71841 1.00000
  O7 O 0.63228 0.28603 0.86316 1.00000
  O8 O 0.37945 0.79927 0.34434 1.00000

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