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Pr4B2Br5

Alexandria ALEX

Alex-ID: agm005662468 · Space group: Immm (#71)

Basic Information

Formula
Pr4B2Br5
Alex-ID
agm005662468
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
330.42
ų
Cell a
4.0839
Å
Cell b
8.3217
Å
Cell c
10.7708
Å
α angle
112.73
°
β angle
100.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4B2Br5
Pr
4.00 · 36.4%
B
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-1.2540
eV/atom
Corrected total energy
-54.6487
eV
Raw total energy
-54.6487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_397_spg12

Decomposition

Pr10B2Br15 Pr4BBr5 PrB4

Computed at

2023-06-21 10:29:28.756814

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: agm005662468).

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 agm005662468
data_agm005662468
_cell_length_a     4.08394
_cell_length_b     8.32172
_cell_length_c     10.77078
_cell_angle_alpha  112.72507
_cell_angle_beta   100.92851
_cell_angle_gamma  90.00000
_cell_volume       330.42367
_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 1.00000 0.29232 1.00000 1.00000
  Pr2 Pr 0.66502 0.66502 0.33005 1.00000
  Pr3 Pr 0.00000 0.70768 0.00000 1.00000
  Pr4 Pr 0.33498 0.33498 0.66995 1.00000
  B1 B 0.45949 0.45949 0.91899 1.00000
  B2 B 0.54051 0.54051 0.08101 1.00000
  Br1 Br 0.83500 0.06969 0.66999 1.00000
  Br2 Br 0.83500 0.60029 0.66999 1.00000
  Br3 Br 0.16500 0.39971 0.33001 1.00000
  Br4 Br 0.16500 0.93031 0.33001 1.00000
  Br5 Br 0.50000 0.00000 0.00000 1.00000
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