Navigation

HEAS Data Platform · Materials Science Database

Pr8HOs3Br4

Alexandria ALEX

Alex-ID: agm004714922 · Space group: R-3m (#166)

Basic Information

Formula
Pr8HOs3Br4
Alex-ID
agm004714922
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
458.96
ų
Cell a
8.1797
Å
Cell b
9.2214
Å
Cell c
8.1762
Å
α angle
116.27
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8HOs3Br4
Pr
8.00 · 50.0%
H
1.00 · 6.3%
Os
3.00 · 18.8%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.7115
eV/atom
Corrected total energy
-93.2757
eV
Raw total energy
-93.2757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Pr3OsBr3 Pr3Os PrHBr Pr2Os2Br

Computed at

2023-02-04 01:27:11.339284

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: agm004714922).

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 agm004714922
data_agm004714922
_cell_length_a     8.17965
_cell_length_b     9.22143
_cell_length_c     8.17615
_cell_angle_alpha  116.27432
_cell_angle_beta   120.01415
_cell_angle_gamma  90.00000
_cell_volume       458.95520
_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 0.23305 0.69510 0.96191 1.00000
  Pr2 Pr 0.23297 0.69502 0.46594 1.00000
  Pr3 Pr 0.26549 0.29636 0.53099 1.00000
  Pr4 Pr 0.72886 0.69510 0.96191 1.00000
  Pr5 Pr 0.27114 0.30490 0.03809 1.00000
  Pr6 Pr 0.73451 0.70364 0.46901 1.00000
  Pr7 Pr 0.76703 0.30498 0.53406 1.00000
  Pr8 Pr 0.76695 0.30490 0.03809 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
Get direct link