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Pr7PdBr12

Alexandria ALEX

Alex-ID: agm005774317 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr7PdBr12
Alex-ID
agm005774317
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
720.65
ų
Cell a
9.6185
Å
Cell b
9.6185
Å
Cell c
9.6185
Å
α angle
107.97
°
β angle
107.97
°
γ angle
107.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7PdBr12
Pr
7.00 · 35.0%
Pd
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.5972
eV/atom
Corrected total energy
-90.6985
eV
Raw total energy
-90.6985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.2593
Total magnetisation
-0.0090
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

PrPd PrBr2

Computed at

2023-07-15 11:17:06.843699

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: agm005774317).

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 agm005774317
data_agm005774317
_cell_length_a     9.61852
_cell_length_b     9.61852
_cell_length_c     9.61852
_cell_angle_alpha  107.96706
_cell_angle_beta   107.96706
_cell_angle_gamma  107.96706
_cell_volume       720.64555
_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 0.96366 0.67282 0.88239 1.00000
  Pr2 Pr 0.32718 0.11761 0.03634 1.00000
  Pr3 Pr 0.11761 0.03634 0.32718 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.88239 0.96366 0.67282 1.00000
  Pr6 Pr 0.67282 0.88239 0.96366 1.00000
  Pr7 Pr 0.03634 0.32718 0.11761 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92519 0.31174 0.78093 1.00000
  Br2 Br 0.68826 0.21907 0.07481 1.00000
  Br3 Br 0.47839 0.16337 0.39160 1.00000
  Br4 Br 0.83663 0.60840 0.52161 1.00000
  Br5 Br 0.21907 0.07481 0.68826 1.00000
  Br6 Br 0.60840 0.52161 0.83663 1.00000
  Br7 Br 0.39160 0.47839 0.16337 1.00000
  Br8 Br 0.78093 0.92519 0.31174 1.00000
  Br9 Br 0.16337 0.39160 0.47839 1.00000
  Br10 Br 0.52161 0.83663 0.60840 1.00000
  Br11 Br 0.31174 0.78093 0.92519 1.00000
  Br12 Br 0.07481 0.68826 0.21907 1.00000
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