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NdCBr

Alexandria ALEX

Alex-ID: agm003602001 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NdCBr
Alex-ID
agm003602001
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.28
ų
Cell a
3.9813
Å
Cell b
4.1914
Å
Cell c
10.8796
Å
α angle
93.86
°
β angle
89.91
°
γ angle
118.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCBr
Nd
2.00 · 33.3%
C
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0440
eV/atom
Corrected total energy
-37.6022
eV
Raw total energy
-37.6022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0842
eV
DOS at Fermi level
1.9990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_180_spg12

Decomposition

NdCBr

Computed at

2022-03-06 11:05:31.256479

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: agm003602001).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003602001
data_agm003602001
_cell_length_a     3.98128
_cell_length_b     4.19142
_cell_length_c     10.87959
_cell_angle_alpha  93.86442
_cell_angle_beta   89.91103
_cell_angle_gamma  118.37322
_cell_volume       159.28135
_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 0.85513 0.70885 0.86185 1.00000
  Nd2 Nd 0.14487 0.29115 0.13815 1.00000
  C1 C 0.42639 0.85291 0.03125 1.00000
  C2 C 0.57361 0.14709 0.96875 1.00000
  Br1 Br 0.82230 0.64723 0.31506 1.00000
  Br2 Br 0.17770 0.35277 0.68494 1.00000
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