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Pr4P2Br3

Alexandria ALEX

Alex-ID: agm005692600 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr4P2Br3
Alex-ID
agm005692600
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
276.81
ų
Cell a
4.1969
Å
Cell b
4.1969
Å
Cell c
18.1463
Å
α angle
90.05
°
β angle
89.95
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4P2Br3
Pr
4.00 · 44.4%
P
2.00 · 22.2%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.6434
eV/atom
Corrected total energy
-49.7645
eV
Raw total energy
-49.7645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pr2PBr Pr2PBr2

Computed at

2023-06-27 22:35:59.452627

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: agm005692600).

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 agm005692600
data_agm005692600
_cell_length_a     4.19694
_cell_length_b     4.19694
_cell_length_c     18.14633
_cell_angle_alpha  90.05169
_cell_angle_beta   89.94830
_cell_angle_gamma  120.00099
_cell_volume       276.80964
_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 0.33367 0.66633 0.87890 1.00000
  Pr2 Pr 0.99921 0.00079 0.29201 1.00000
  Pr3 Pr 0.00079 0.99921 0.70799 1.00000
  Pr4 Pr 0.66633 0.33367 0.12110 1.00000
  P1 P 0.66722 0.33278 0.79619 1.00000
  P2 P 0.33278 0.66722 0.20381 1.00000
  Br1 Br 0.66561 0.33439 0.39594 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33439 0.66561 0.60406 1.00000
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