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Pr6Ni2AuBr3

Alexandria ALEX

Alex-ID: agm004597010 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Ni2AuBr3
Alex-ID
agm004597010
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.50
ų
Cell a
4.2236
Å
Cell b
9.1602
Å
Cell c
9.9916
Å
α angle
109.76
°
β angle
102.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ni2AuBr3
Pr
6.00 · 50.0%
Ni
2.00 · 16.7%
Au
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.8407
eV/atom
Corrected total energy
-58.6555
eV
Raw total energy
-58.6555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
10.2847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_196_spg12

Decomposition

Pr2Au Pr2Ni2Br Pr3NiBr3 Pr

Computed at

2022-06-28 05:22:52.156001

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: agm004597010).

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 agm004597010
data_agm004597010
_cell_length_a     4.22358
_cell_length_b     9.16023
_cell_length_c     9.99159
_cell_angle_alpha  109.76328
_cell_angle_beta   102.20186
_cell_angle_gamma  90.00000
_cell_volume       354.50123
_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 0.33957 0.88063 0.67914 1.00000
  Pr2 Pr 0.68281 0.55940 0.36561 1.00000
  Pr3 Pr 0.66043 0.11937 0.32086 1.00000
  Pr4 Pr 0.02026 0.24694 0.04053 1.00000
  Pr5 Pr 0.97974 0.75306 0.95947 1.00000
  Pr6 Pr 0.31719 0.44060 0.63439 1.00000
  Ni1 Ni 0.83184 0.66237 0.66369 1.00000
  Ni2 Ni 0.16816 0.33763 0.33631 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83476 0.16584 0.66951 1.00000
  Br3 Br 0.16524 0.83416 0.33049 1.00000
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