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Pr4OsBr5

Alexandria ALEX

Alex-ID: agm014730677 · Space group: Cmmm (#65)

Basic Information

Formula
Pr4OsBr5
Alex-ID
agm014730677
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
362.36
ų
Cell a
9.9493
Å
Cell b
9.9493
Å
Cell c
8.8816
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4OsBr5
Pr
4.00 · 40.0%
Os
1.00 · 10.0%
Br
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-1.3133
eV/atom
Corrected total energy
-51.8629
eV
Raw total energy
-51.8629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.1114
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB4C5_162_spg12

Decomposition

Pr3OsBr3 Pr6OsBr10 Pr

Computed at

2024-11-14 05:14:20.807995

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: agm014730677).

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 agm014730677
data_agm014730677
_cell_length_a     9.94932
_cell_length_b     9.94932
_cell_length_c     8.88162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.65947
_cell_volume       362.36273
_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 0.85537 0.14463 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.21924 1.00000
  Pr3 Pr 0.14463 0.85537 0.00000 1.00000
  Pr4 Pr 0.50000 0.50000 0.78076 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.33943 0.66057 0.24367 1.00000
  Br2 Br 0.33943 0.66057 0.75633 1.00000
  Br3 Br 0.66057 0.33943 0.24367 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
  Br5 Br 0.66057 0.33943 0.75633 1.00000
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