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Pr6Co2RuBr3

Alexandria ALEX

Alex-ID: agm004596512 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Co2RuBr3
Alex-ID
agm004596512
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.02
ų
Cell a
4.0443
Å
Cell b
9.2057
Å
Cell c
10.0486
Å
α angle
112.62
°
β angle
101.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Co2RuBr3
Pr
6.00 · 50.0%
Co
2.00 · 16.7%
Ru
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.7254
eV/atom
Corrected total energy
-65.9499
eV
Raw total energy
-65.9499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_196_spg12

Decomposition

Pr5Ru2 Pr2Co2Br Pr3RuBr3 Pr

Computed at

2022-06-27 02:05:19.548213

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: agm004596512).

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 agm004596512
data_agm004596512
_cell_length_a     4.04427
_cell_length_b     9.20569
_cell_length_c     10.04860
_cell_angle_alpha  112.62117
_cell_angle_beta   101.60921
_cell_angle_gamma  90.00000
_cell_volume       337.02437
_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 0.34425 0.88274 0.68849 1.00000
  Pr2 Pr 0.67972 0.55264 0.35944 1.00000
  Pr3 Pr 0.65575 0.11726 0.31151 1.00000
  Pr4 Pr 0.01312 0.22478 0.02624 1.00000
  Pr5 Pr 0.98688 0.77522 0.97376 1.00000
  Pr6 Pr 0.32028 0.44736 0.64056 1.00000
  Co1 Co 0.83110 0.66213 0.66219 1.00000
  Co2 Co 0.16890 0.33787 0.33781 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83397 0.16626 0.66793 1.00000
  Br3 Br 0.16603 0.83374 0.33207 1.00000
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