Navigation

HEAS Data Platform · Materials Science Database

Nd8C3SBr4

Alexandria ALEX

Alex-ID: agm004714958 · Space group: R-3m (#166)

Basic Information

Formula
Nd8C3SBr4
Alex-ID
agm004714958
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
390.37
ų
Cell a
7.8095
Å
Cell b
8.6587
Å
Cell c
7.8093
Å
α angle
116.82
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8C3SBr4
Nd
8.00 · 50.0%
C
3.00 · 18.8%
S
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-1.1186
eV/atom
Corrected total energy
-94.5672
eV
Raw total energy
-93.9038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
7.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Nd2CBr Nd3CBr3 Nd6CS5 Nd

Computed at

2023-02-03 06:15:40.766780

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: agm004714958).

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 agm004714958
data_agm004714958
_cell_length_a     7.80954
_cell_length_b     8.65867
_cell_length_c     7.80934
_cell_angle_alpha  116.81539
_cell_angle_beta   120.00082
_cell_angle_gamma  90.00000
_cell_volume       390.37205
_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 0.23972 0.68692 0.94732 1.00000
  Nd2 Nd 0.23972 0.68696 0.47944 1.00000
  Nd3 Nd 0.27214 0.31646 0.54428 1.00000
  Nd4 Nd 0.70760 0.68692 0.94732 1.00000
  Nd5 Nd 0.29240 0.31308 0.05268 1.00000
  Nd6 Nd 0.72786 0.68354 0.45572 1.00000
  Nd7 Nd 0.76028 0.31304 0.52056 1.00000
  Nd8 Nd 0.76028 0.31308 0.05268 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
Get direct link