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Nd8P6Br

Alexandria ALEX

Alex-ID: agm006010697 · Space group: P-3 (#147)

Basic Information

Formula
Nd8P6Br
Alex-ID
agm006010697
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
447.52
ų
Cell a
4.2690
Å
Cell b
11.0021
Å
Cell c
11.0021
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8P6Br
Nd
8.00 · 53.3%
P
6.00 · 40.0%
Br
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-1.2675
eV/atom
Corrected total energy
-91.3231
eV
Raw total energy
-91.3231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5402
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C8_103_spg147

Decomposition

Nd6P5 Nd6P5Br Nd

Computed at

2023-08-31 10:46:10.216030

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: agm006010697).

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 agm006010697
data_agm006010697
_cell_length_a     4.26904
_cell_length_b     11.00209
_cell_length_c     11.00209
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.51901
_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 0.74538 0.96356 0.33095 1.00000
  Nd2 Nd 0.74538 0.66905 0.63261 1.00000
  Nd3 Nd 0.74538 0.36740 0.03644 1.00000
  Nd4 Nd 0.25462 0.03644 0.66905 1.00000
  Nd5 Nd 0.25462 0.33095 0.36739 1.00000
  Nd6 Nd 0.25462 0.63261 0.96356 1.00000
  Nd7 Nd 0.74783 0.33333 0.66667 1.00000
  Nd8 Nd 0.25217 0.66667 0.33333 1.00000
  P1 P 0.75350 0.66467 0.14141 1.00000
  P2 P 0.75350 0.85859 0.52326 1.00000
  P3 P 0.75350 0.47674 0.33533 1.00000
  P4 P 0.24650 0.33533 0.85859 1.00000
  P5 P 0.24650 0.14141 0.47674 1.00000
  P6 P 0.24650 0.52326 0.66467 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
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