Navigation

HEAS Data Platform · Materials Science Database

Pr6Ni2RuBr3

Alexandria ALEX

Alex-ID: agm037036614 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Ni2RuBr3
Alex-ID
agm037036614
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.62
ų
Cell a
7.1051
Å
Cell b
7.1051
Å
Cell c
8.2313
Å
α angle
81.72
°
β angle
81.72
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ni2RuBr3
Pr
6.00 · 50.0%
Ni
2.00 · 16.7%
Ru
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.8153
eV/atom
Corrected total energy
-64.3491
eV
Raw total energy
-64.3491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_565_spg2

Decomposition

Pr5Ru2 Pr2Ni2Br Pr3RuBr3 Pr

Computed at

2024-11-08 00:22:18.640891

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: agm037036614).

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 agm037036614
data_agm037036614
_cell_length_a     7.10510
_cell_length_b     7.10510
_cell_length_c     8.23128
_cell_angle_alpha  81.71823
_cell_angle_beta   81.71823
_cell_angle_gamma  119.99703
_cell_volume       344.61920
_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
  Pr1 Pr 0.60365 0.93478 0.69554 1.00000
  Pr2 Pr 0.73424 0.73424 0.30435 1.00000
  Pr3 Pr 0.39635 0.06522 0.30446 1.00000
  Pr4 Pr 0.93478 0.60365 0.69554 1.00000
  Pr5 Pr 0.26576 0.26576 0.69565 1.00000
  Pr6 Pr 0.06522 0.39635 0.30446 1.00000
  Ni1 Ni 0.66669 0.33331 0.50000 1.00000
  Ni2 Ni 0.33331 0.66669 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.83460 0.16540 0.00000 1.00000
  Br2 Br 0.16540 0.83460 0.00000 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
Get direct link