Nd4AsBr6

Alexandria ALEX

Alex-ID: agm013122151 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Nd4AsBr6

Alex-ID

agm013122151

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

849.25

Å³

Cell a

4.2188

Cell b

13.8956

Cell c

14.4865

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd4AsBr6

8.00 · 36.4%

2.00 · 9.1%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.7333

eV/atom

Corrected total energy

-105.6858

Raw total energy

-105.6858

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

4.4887

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6_46_spg55

Decomposition

Nd4AsBr6

Computed at

2024-11-03 09:03:58.371824

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: agm013122151).

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 agm013122151
data_agm013122151
_cell_length_a     4.21882
_cell_length_b     13.89565
_cell_length_c     14.48652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       849.24745
_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 0.00000 0.37298 0.65312 1.00000
  Nd2 Nd 0.00000 0.62702 0.34688 1.00000
  Nd3 Nd 0.00000 0.12702 0.15312 1.00000
  Nd4 Nd 0.00000 0.87298 0.84688 1.00000
  Nd5 Nd 0.50000 0.38856 0.41484 1.00000
  Nd6 Nd 0.50000 0.61144 0.58516 1.00000
  Nd7 Nd 0.50000 0.11144 0.91484 1.00000
  Nd8 Nd 0.50000 0.88856 0.08516 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.48292 0.75580 1.00000
  Br2 Br 0.50000 0.51708 0.24420 1.00000
  Br3 Br 0.50000 0.01708 0.25580 1.00000
  Br4 Br 0.50000 0.98292 0.74420 1.00000
  Br5 Br 0.50000 0.24402 0.57385 1.00000
  Br6 Br 0.50000 0.75598 0.42615 1.00000
  Br7 Br 0.50000 0.25598 0.07385 1.00000
  Br8 Br 0.50000 0.74402 0.92615 1.00000
  Br9 Br 0.00000 0.23908 0.82167 1.00000
  Br10 Br 0.00000 0.76092 0.17833 1.00000
  Br11 Br 0.00000 0.26092 0.32167 1.00000
  Br12 Br 0.00000 0.73908 0.67833 1.00000

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