Nd9(CBr7)2

Alexandria ALEX

Alex-ID: agm005583418 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

Nd9(CBr7)2

Alex-ID

agm005583418

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

761.28

Å³

Cell a

8.6911

Cell b

8.6911

Cell c

11.6376

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd9(CBr7)2

9.00 · 36.0%

2.00 · 8.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.1643

eV/atom

Formation energy

-1.3824

eV/atom

Corrected total energy

-119.3790

Raw total energy

-119.3790

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

13.7887

Total magnetisation

-0.5943

μB

Additional Information

Prototype ID

A2B9C14_0_spg147

Decomposition

Nd7C3Br10 Nd2Br5 Nd4CBr5

Computed at

2023-06-08 22:58:35.632935

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: agm005583418).

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 agm005583418
data_agm005583418
_cell_length_a     8.69110
_cell_length_b     8.69110
_cell_length_c     11.63762
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00001
_cell_angle_gamma  119.99998
_cell_volume       761.27962
_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 0.28409 0.89525 0.33109 1.00000
  Nd2 Nd 0.10475 0.38884 0.33109 1.00000
  Nd3 Nd 0.33333 0.66667 0.06836 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Nd5 Nd 0.38884 0.28409 0.66891 1.00000
  Nd6 Nd 0.61116 0.71591 0.33109 1.00000
  Nd7 Nd 0.66667 0.33333 0.93164 1.00000
  Nd8 Nd 0.89525 0.61116 0.66891 1.00000
  Nd9 Nd 0.71591 0.10475 0.66891 1.00000
  C1 C 0.33333 0.66667 0.28061 1.00000
  C2 C 0.66667 0.33333 0.71939 1.00000
  Br1 Br 0.04881 0.67796 0.90647 1.00000
  Br2 Br 0.31634 0.91270 0.59906 1.00000
  Br3 Br 0.08730 0.40365 0.59906 1.00000
  Br4 Br 1.00000 1.00000 0.26686 1.00000
  Br5 Br 0.00000 0.00000 0.73314 1.00000
  Br6 Br 0.32204 0.37085 0.90647 1.00000
  Br7 Br 0.62915 0.95119 0.90647 1.00000
  Br8 Br 0.40365 0.31634 0.40094 1.00000
  Br9 Br 0.59635 0.68366 0.59906 1.00000
  Br10 Br 0.37085 0.04881 0.09353 1.00000
  Br11 Br 0.67796 0.62915 0.09353 1.00000
  Br12 Br 0.91270 0.59635 0.40094 1.00000
  Br13 Br 0.68366 0.08730 0.40094 1.00000
  Br14 Br 0.95119 0.32204 0.09353 1.00000

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