Nd(TaBr3)6

Alexandria ALEX

Alex-ID: agm008291930 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

Nd(TaBr3)6

Alex-ID

agm008291930

Elements

Sites

Space group

R-3 (#148)

Crystal system

trigonal

Volume

809.07

Å³

Cell a

10.7844

Cell b

10.7844

Cell c

10.7844

α angle

56.21

β angle

56.21

γ angle

56.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd(TaBr3)6

1.00 · 4.0%

6.00 · 24.0%

18.00 · 72.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.0482

eV/atom

Corrected total energy

-132.2060

Raw total energy

-132.2060

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.1112

Total magnetisation

0.0003

μB

Additional Information

Prototype ID

AB6C18_4_spg148

Decomposition

Nd(TaBr3)6

Computed at

2024-12-16 00:41:03

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: agm008291930).

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 agm008291930
data_agm008291930
_cell_length_a     10.78439
_cell_length_b     10.78439
_cell_length_c     10.78439
_cell_angle_alpha  56.20870
_cell_angle_beta   56.20870
_cell_angle_gamma  56.20870
_cell_volume       809.06935
_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 0.00000 0.00000 1.00000
  Ta1 Ta 0.31130 0.41460 0.64032 1.00000
  Ta2 Ta 0.58540 0.35968 0.68870 1.00000
  Ta3 Ta 0.35968 0.68870 0.58540 1.00000
  Ta4 Ta 0.64032 0.31130 0.41460 1.00000
  Ta5 Ta 0.41460 0.64032 0.31130 1.00000
  Ta6 Ta 0.68870 0.58540 0.35968 1.00000
  Br1 Br 0.16535 0.56771 0.44050 1.00000
  Br2 Br 0.37170 0.22622 0.90315 1.00000
  Br3 Br 0.22622 0.90315 0.37170 1.00000
  Br4 Br 0.90315 0.37170 0.22622 1.00000
  Br5 Br 0.62830 0.77378 0.09685 1.00000
  Br6 Br 0.77378 0.09685 0.62830 1.00000
  Br7 Br 0.95333 0.69547 0.16764 1.00000
  Br8 Br 0.16764 0.95333 0.69547 1.00000
  Br9 Br 0.69547 0.16764 0.95333 1.00000
  Br10 Br 0.04667 0.30453 0.83236 1.00000
  Br11 Br 0.83236 0.04667 0.30453 1.00000
  Br12 Br 0.30453 0.83236 0.04667 1.00000
  Br13 Br 0.43229 0.55950 0.83465 1.00000
  Br14 Br 0.44050 0.16535 0.56771 1.00000
  Br15 Br 0.56771 0.44050 0.16535 1.00000
  Br16 Br 0.83465 0.43229 0.55950 1.00000
  Br17 Br 0.55950 0.83465 0.43229 1.00000
  Br18 Br 0.09685 0.62830 0.77378 1.00000

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