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Pr4Zn2Br3

Alexandria ALEX

Alex-ID: agm005692422 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr4Zn2Br3
Alex-ID
agm005692422
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
288.04
ų
Cell a
4.1509
Å
Cell b
4.1509
Å
Cell c
19.3032
Å
α angle
90.06
°
β angle
89.94
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Zn2Br3
Pr
4.00 · 44.4%
Zn
2.00 · 22.2%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.9185
eV/atom
Corrected total energy
-34.9778
eV
Raw total energy
-34.9778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.0445
Total magnetisation
0.4861
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

PrZn Pr3ZnBr3

Computed at

2023-06-29 07:31:12.175439

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: agm005692422).

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 agm005692422
data_agm005692422
_cell_length_a     4.15088
_cell_length_b     4.15088
_cell_length_c     19.30318
_cell_angle_alpha  90.06364
_cell_angle_beta   89.93635
_cell_angle_gamma  119.99759
_cell_volume       288.03807
_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 0.33371 0.66629 0.88992 1.00000
  Pr2 Pr 0.99902 0.00098 0.30419 1.00000
  Pr3 Pr 0.00098 0.99902 0.69581 1.00000
  Pr4 Pr 0.66629 0.33371 0.11008 1.00000
  Zn1 Zn 0.66733 0.33267 0.79529 1.00000
  Zn2 Zn 0.33267 0.66733 0.20471 1.00000
  Br1 Br 0.66540 0.33460 0.40077 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33460 0.66540 0.59923 1.00000
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