Nd6Pb4Br19

Alexandria ALEX

Alex-ID: agm008947232 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula

Nd6Pb4Br19

Alex-ID

agm008947232

Elements

Sites

Space group

I23 (#197)

Crystal system

cubic

Volume

1,273.12

Å³

Cell a

11.8258

Cell b

11.8258

Cell c

11.8258

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd6Pb4Br19

6.00 · 20.7%

4.00 · 13.8%

19.00 · 65.5%

Energy & Stability

Energy above hull

0.3269

eV/atom

Formation energy

-1.2775

eV/atom

Corrected total energy

-112.2988

Raw total energy

-112.2988

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0261

DOS at Fermi level

13.1345

Total magnetisation

7.0275

μB

Additional Information

Prototype ID

A4B6C19_35_spg1

Decomposition

PbBr2 NdBr3 Pb

Computed at

2024-06-28 21:05:17.665666

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: agm008947232).

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 agm008947232
data_agm008947232
_cell_length_a     11.82580
_cell_length_b     11.82580
_cell_length_c     11.82580
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1273.12114
_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
  Nd1 Nd 0.84068 0.34068 0.50000 1.00000
  Nd2 Nd 0.15932 0.65932 0.50000 1.00000
  Nd3 Nd 0.50000 0.15932 0.65932 1.00000
  Nd4 Nd 0.50000 0.84068 0.34068 1.00000
  Nd5 Nd 0.34068 0.50000 0.84068 1.00000
  Nd6 Nd 0.65932 0.50000 0.15932 1.00000
  Pb1 Pb 0.74810 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.74810 1.00000
  Pb3 Pb 0.25190 0.25190 0.25190 1.00000
  Pb4 Pb 0.00000 0.74810 0.00000 1.00000
  Br1 Br 0.64266 0.64266 0.00000 1.00000
  Br2 Br 0.35734 0.35734 0.00000 1.00000
  Br3 Br 0.00000 0.35734 0.35734 1.00000
  Br4 Br 0.00000 0.64266 0.64266 1.00000
  Br5 Br 0.64266 0.00000 0.64266 1.00000
  Br6 Br 0.35734 0.00000 0.35734 1.00000
  Br7 Br 0.00000 0.00000 0.00000 1.00000
  Br8 Br 0.61355 0.32517 0.28388 1.00000
  Br9 Br 0.95871 0.67483 0.28838 1.00000
  Br10 Br 0.38645 0.67033 0.71162 1.00000
  Br11 Br 0.28838 0.95871 0.67483 1.00000
  Br12 Br 0.04129 0.32967 0.71612 1.00000
  Br13 Br 0.28388 0.61355 0.32517 1.00000
  Br14 Br 0.71612 0.04129 0.32967 1.00000
  Br15 Br 0.71162 0.38645 0.67033 1.00000
  Br16 Br 0.32967 0.71612 0.04129 1.00000
  Br17 Br 0.67483 0.28838 0.95871 1.00000
  Br18 Br 0.32517 0.28388 0.61355 1.00000
  Br19 Br 0.67033 0.71162 0.38645 1.00000

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