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Nd8P3Br4N

Alexandria ALEX

Alex-ID: agm004715751 · Space group: R-3m (#166)

Basic Information

Formula
Nd8P3Br4N
Alex-ID
agm004715751
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
421.67
ų
Cell a
8.1542
Å
Cell b
8.7060
Å
Cell c
8.1542
Å
α angle
117.93
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8P3Br4N
Nd
8.00 · 50.0%
P
3.00 · 18.8%
Br
4.00 · 25.0%
N
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-1.4760
eV/atom
Corrected total energy
-92.6687
eV
Raw total energy
-92.6687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.6148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Nd3P2Br Nd2BrN Nd2PBr2 Nd

Computed at

2023-02-05 00:18:48.668600

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: agm004715751).

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 agm004715751
data_agm004715751
_cell_length_a     8.15419
_cell_length_b     8.70602
_cell_length_c     8.15424
_cell_angle_alpha  117.92963
_cell_angle_beta   119.99981
_cell_angle_gamma  90.00000
_cell_volume       421.67189
_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 0.21525 0.69122 0.97599 1.00000
  Nd2 Nd 0.21530 0.69125 0.43059 1.00000
  Nd3 Nd 0.26653 0.29963 0.53305 1.00000
  Nd4 Nd 0.76074 0.69122 0.97599 1.00000
  Nd5 Nd 0.23926 0.30878 0.02401 1.00000
  Nd6 Nd 0.73347 0.70037 0.46695 1.00000
  Nd7 Nd 0.78470 0.30875 0.56941 1.00000
  Nd8 Nd 0.78475 0.30878 0.02401 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 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
  N1 N 0.00000 0.50000 0.00000 1.00000
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