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Mn(Te3Br4)2

Alexandria ALEX

Alex-ID: agm072345355 · Space group: P-1 (#2)

Basic Information

Formula
Mn(Te3Br4)2
Alex-ID
agm072345355
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
609.42
ų
Cell a
7.2223
Å
Cell b
9.2037
Å
Cell c
9.2270
Å
α angle
93.10
°
β angle
87.90
°
γ angle
95.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Te3Br4)2
Mn
1.00 · 6.7%
Te
6.00 · 40.0%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.2949
eV/atom
Corrected total energy
-45.8256
eV
Raw total energy
-45.8256
eV

Electronic Structure

Indirect band gap
0.7998
eV
Direct band gap
0.8075
eV
DOS at Fermi level
-0.2166
Total magnetisation
4.9999
μB

Additional Information

Prototype ID

AB6C8_200_spg147

Decomposition

Te2Br TeBr4 MnBr2

Computed at

2024-10-06 21:16:31.019137

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: agm072345355).

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 agm072345355
data_agm072345355
_cell_length_a     7.22226
_cell_length_b     9.20368
_cell_length_c     9.22700
_cell_angle_alpha  93.09846
_cell_angle_beta   87.89697
_cell_angle_gamma  95.38828
_cell_volume       609.41955
_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 0.00000 0.00000 1.00000
  Te1 Te 0.73640 0.26970 0.77393 1.00000
  Te2 Te 0.27848 0.40887 0.15361 1.00000
  Te3 Te 0.60241 0.58013 0.20245 1.00000
  Te4 Te 0.26360 0.73030 0.22607 1.00000
  Te5 Te 0.72152 0.59113 0.84639 1.00000
  Te6 Te 0.39759 0.41987 0.79755 1.00000
  Br1 Br 0.83334 0.24081 0.08791 1.00000
  Br2 Br 0.16666 0.75919 0.91209 1.00000
  Br3 Br 0.67955 0.89138 0.88063 1.00000
  Br4 Br 0.74910 0.27472 0.49370 1.00000
  Br5 Br 0.09431 0.13789 0.75065 1.00000
  Br6 Br 0.32045 0.10862 0.11937 1.00000
  Br7 Br 0.25090 0.72528 0.50630 1.00000
  Br8 Br 0.90569 0.86211 0.24935 1.00000
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