Navigation

HEAS Data Platform · Materials Science Database

RePBr9

Alexandria ALEX

Alex-ID: agm008327892 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RePBr9
Alex-ID
agm008327892
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
922.92
ų
Cell a
7.9436
Å
Cell b
10.3981
Å
Cell c
11.7995
Å
α angle
107.87
°
β angle
84.75
°
γ angle
93.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RePBr9
Re
2.00 · 9.1%
P
2.00 · 9.1%
Br
18.00 · 81.8%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.2876
eV/atom
Corrected total energy
-72.1539
eV
Raw total energy
-72.1539
eV

Electronic Structure

Indirect band gap
0.5793
eV
Direct band gap
0.6133
eV
DOS at Fermi level
-0.5713
Total magnetisation
6.0014
μB

Additional Information

Prototype ID

ABC9_38_spg2

Decomposition

Re2PBr13 PBr5

Computed at

2024-03-07 20:37:35.141394

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: agm008327892).

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 agm008327892
data_agm008327892
_cell_length_a     7.94364
_cell_length_b     10.39812
_cell_length_c     11.79945
_cell_angle_alpha  107.87275
_cell_angle_beta   84.75328
_cell_angle_gamma  93.84639
_cell_volume       922.91850
_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
  Re1 Re 0.42433 0.36658 0.35634 1.00000
  Re2 Re 0.57567 0.63342 0.64366 1.00000
  P1 P 0.93244 0.20265 0.83173 1.00000
  P2 P 0.06756 0.79735 0.16827 1.00000
  Br1 Br 0.70209 0.77507 0.51295 1.00000
  Br2 Br 0.29791 0.22493 0.48705 1.00000
  Br3 Br 0.44697 0.49178 0.76541 1.00000
  Br4 Br 0.55303 0.50822 0.23459 1.00000
  Br5 Br 0.84490 0.66512 0.74288 1.00000
  Br6 Br 0.15510 0.33488 0.25712 1.00000
  Br7 Br 0.44241 0.83849 0.78231 1.00000
  Br8 Br 0.55759 0.16151 0.21769 1.00000
  Br9 Br 0.68930 0.41918 0.48124 1.00000
  Br10 Br 0.31070 0.58082 0.51876 1.00000
  Br11 Br 0.15333 0.97566 0.31306 1.00000
  Br12 Br 0.84667 0.02434 0.68694 1.00000
  Br13 Br 0.90283 0.39359 0.79275 1.00000
  Br14 Br 0.09717 0.60641 0.20725 1.00000
  Br15 Br 0.78075 0.20442 0.99876 1.00000
  Br16 Br 0.21925 0.79558 0.00124 1.00000
  Br17 Br 0.19881 0.18505 0.85740 1.00000
  Br18 Br 0.80119 0.81495 0.14260 1.00000
Get direct link