Navigation

HEAS Data Platform · Materials Science Database

Mn3RhBr8

Alexandria ALEX

Alex-ID: agm005996030 · Space group: C222 (#21)

Basic Information

Formula
Mn3RhBr8
Alex-ID
agm005996030
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
331.97
ų
Cell a
6.7277
Å
Cell b
6.7277
Å
Cell c
7.7595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3RhBr8
Mn
3.00 · 25.0%
Rh
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.5726
eV/atom
Corrected total energy
-55.1140
eV
Raw total energy
-55.1140
eV

Electronic Structure

Indirect band gap
0.1550
eV
Direct band gap
0.1550
eV
DOS at Fermi level
1.0833
Total magnetisation
16.0277
μB

Additional Information

Prototype ID

AB3C8_365_spg21

Decomposition

RhBr3 Rh MnBr2

Computed at

2023-09-08 10:48:53.940708

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: agm005996030).

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 agm005996030
data_agm005996030
_cell_length_a     6.72765
_cell_length_b     6.72765
_cell_length_c     7.75955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.05364
_cell_volume       331.96584
_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
  Mn1 Mn 0.00000 0.50000 0.24732 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.75268 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.72787 0.27213 0.50000 1.00000
  Br2 Br 0.74178 0.25822 0.00000 1.00000
  Br3 Br 0.73026 0.75278 0.74704 1.00000
  Br4 Br 0.75278 0.73026 0.25296 1.00000
  Br5 Br 0.24722 0.26974 0.25296 1.00000
  Br6 Br 0.26974 0.24722 0.74704 1.00000
  Br7 Br 0.25822 0.74178 0.00000 1.00000
  Br8 Br 0.27213 0.72787 0.50000 1.00000
Get direct link