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Mn3(In3Br7)2

Alexandria ALEX

Alex-ID: agm008453553 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
Mn3(In3Br7)2
Alex-ID
agm008453553
Elements
3
Sites
23
Space group
P3 (#143)
Crystal system
trigonal
Volume
768.37
ų
Cell a
11.0861
Å
Cell b
11.0861
Å
Cell c
7.2191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(In3Br7)2
Mn
3.00 · 13.0%
In
6.00 · 26.1%
Br
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-0.6733
eV/atom
Corrected total energy
-83.0328
eV
Raw total energy
-83.0328
eV

Electronic Structure

Indirect band gap
0.1546
eV
Direct band gap
0.2054
eV
DOS at Fermi level
7.2752
Total magnetisation
13.0929
μB

Additional Information

Prototype ID

A3B6C14_1_spg143

Decomposition

In2Br3 InBr MnBr2

Computed at

2024-04-07 18:48:48

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: agm008453553).

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 agm008453553
data_agm008453553
_cell_length_a     11.08613
_cell_length_b     11.08613
_cell_length_c     7.21909
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       768.37419
_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 0.33333 0.66667 0.83271 1.00000
  Mn2 Mn 0.66667 0.33333 0.34519 1.00000
  Mn3 Mn 0.00000 0.00000 0.44272 1.00000
  In1 In 0.10501 0.36302 0.28826 1.00000
  In2 In 0.63698 0.74199 0.28826 1.00000
  In3 In 0.25801 0.89499 0.28826 1.00000
  In4 In 0.86664 0.63360 0.79314 1.00000
  In5 In 0.36640 0.23304 0.79314 1.00000
  In6 In 0.76696 0.13336 0.79314 1.00000
  Br1 Br 0.09776 0.55169 0.97634 1.00000
  Br2 Br 0.44831 0.54607 0.97634 1.00000
  Br3 Br 0.45393 0.90224 0.97634 1.00000
  Br4 Br 0.90545 0.43293 0.47970 1.00000
  Br5 Br 0.56707 0.47252 0.47970 1.00000
  Br6 Br 0.52748 0.09455 0.47970 1.00000
  Br7 Br 0.33333 0.66667 0.48806 1.00000
  Br8 Br 0.66667 0.33333 0.00367 1.00000
  Br9 Br 0.08958 0.22792 0.65201 1.00000
  Br10 Br 0.77208 0.86166 0.65201 1.00000
  Br11 Br 0.13834 0.91042 0.65201 1.00000
  Br12 Br 0.91685 0.77506 0.22066 1.00000
  Br13 Br 0.22494 0.14179 0.22066 1.00000
  Br14 Br 0.85821 0.08315 0.22066 1.00000
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