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Pr4Br6N

Alexandria ALEX

Alex-ID: agm012997908 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr4Br6N
Alex-ID
agm012997908
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
758.69
ų
Cell a
4.0143
Å
Cell b
13.6236
Å
Cell c
13.8725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Br6N
Pr
8.00 · 36.4%
Br
12.00 · 54.5%
N
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.7169
eV/atom
Corrected total energy
-112.0236
eV
Raw total energy
-112.0236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1923
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB4C6_46_spg55

Decomposition

Pr2Br5 Pr4Br5N Pr2Br3N

Computed at

2024-10-24 16:02:17.146729

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: agm012997908).

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 agm012997908
data_agm012997908
_cell_length_a     4.01435
_cell_length_b     13.62361
_cell_length_c     13.87255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       758.68872
_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 0.50000 0.09441 0.08398 1.00000
  Pr2 Pr 0.50000 0.90559 0.91602 1.00000
  Pr3 Pr 0.50000 0.59441 0.41602 1.00000
  Pr4 Pr 0.50000 0.40559 0.58398 1.00000
  Pr5 Pr 0.00000 0.12569 0.86359 1.00000
  Pr6 Pr 0.00000 0.87431 0.13641 1.00000
  Pr7 Pr 0.00000 0.62569 0.63641 1.00000
  Pr8 Pr 0.00000 0.37431 0.36359 1.00000
  Br1 Br 0.00000 0.27988 0.69416 1.00000
  Br2 Br 0.00000 0.72012 0.30584 1.00000
  Br3 Br 0.00000 0.77988 0.80584 1.00000
  Br4 Br 0.00000 0.22012 0.19416 1.00000
  Br5 Br 0.50000 0.26442 0.94684 1.00000
  Br6 Br 0.50000 0.73558 0.05316 1.00000
  Br7 Br 0.50000 0.47249 0.23618 1.00000
  Br8 Br 0.50000 0.52751 0.76382 1.00000
  Br9 Br 0.50000 0.97249 0.26382 1.00000
  Br10 Br 0.50000 0.02751 0.73618 1.00000
  Br11 Br 0.50000 0.23558 0.44684 1.00000
  Br12 Br 0.50000 0.76442 0.55316 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.50000 0.50000 1.00000
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