Nd5(C2Br)3

Alexandria ALEX

Alex-ID: agm017672560 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Nd5(C2Br)3

Alex-ID

agm017672560

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

611.86

Å³

Cell a

11.6627

Cell b

11.6627

Cell c

16.5433

α angle

55.92

β angle

55.92

γ angle

19.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd5(C2Br)3

10.00 · 35.7%

12.00 · 42.9%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0135

eV/atom

Formation energy

-0.7552

eV/atom

Corrected total energy

-189.5918

Raw total energy

-189.5918

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1030

DOS at Fermi level

7.6907

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C6_7_spg12

Decomposition

NdCBr Nd2C2Br C

Computed at

2024-09-26 21:11:17.460684

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: agm017672560).

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 agm017672560
data_agm017672560
_cell_length_a     11.66265
_cell_length_b     11.66265
_cell_length_c     16.54328
_cell_angle_alpha  55.91792
_cell_angle_beta   55.91792
_cell_angle_gamma  19.29922
_cell_volume       611.85843
_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 0.17464 0.17464 0.11365 1.00000
  Nd2 Nd 0.82536 0.82536 0.88635 1.00000
  Nd3 Nd 0.83578 0.83578 0.09900 1.00000
  Nd4 Nd 0.16422 0.16422 0.90100 1.00000
  Nd5 Nd 0.49884 0.49884 0.39734 1.00000
  Nd6 Nd 0.50116 0.50116 0.60266 1.00000
  Nd7 Nd 0.16037 0.16037 0.34943 1.00000
  Nd8 Nd 0.83963 0.83963 0.65057 1.00000
  Nd9 Nd 0.49948 0.49948 0.10448 1.00000
  Nd10 Nd 0.50052 0.50052 0.89552 1.00000
  C1 C 0.03497 0.03497 0.97897 1.00000
  C2 C 0.96503 0.96503 0.02103 1.00000
  C3 C 0.69831 0.69831 0.21342 1.00000
  C4 C 0.30169 0.30169 0.78658 1.00000
  C5 C 0.03513 0.03513 0.46396 1.00000
  C6 C 0.96487 0.96487 0.53604 1.00000
  C7 C 0.62893 0.62893 0.26562 1.00000
  C8 C 0.37107 0.37107 0.73438 1.00000
  C9 C 0.62714 0.62714 0.03336 1.00000
  C10 C 0.37286 0.37286 0.96664 1.00000
  C11 C 0.30324 0.30324 0.01396 1.00000
  C12 C 0.69676 0.69676 0.98604 1.00000
  Br1 Br 0.32897 0.32897 0.24859 1.00000
  Br2 Br 0.67103 0.67103 0.75141 1.00000
  Br3 Br 0.66704 0.66704 0.48256 1.00000
  Br4 Br 0.33296 0.33296 0.51744 1.00000
  Br5 Br 0.98053 0.98053 0.26550 1.00000
  Br6 Br 0.01947 0.01947 0.73450 1.00000

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