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Mn6SnTe8

Alexandria ALEX

Alex-ID: agm072118192 · Space group: R-3 (#148)

Basic Information

Formula
Mn6SnTe8
Alex-ID
agm072118192
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
376.68
ų
Cell a
7.2220
Å
Cell b
7.2220
Å
Cell c
7.2220
Å
α angle
89.82
°
β angle
89.82
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6SnTe8
Mn
6.00 · 40.0%
Sn
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-0.0653
eV/atom
Corrected total energy
-85.1337
eV
Raw total energy
-85.1337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6257
Total magnetisation
20.7166
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

SnTe Mn MnTe2

Computed at

2024-10-06 18:00:19.653976

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: agm072118192).

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 agm072118192
data_agm072118192
_cell_length_a     7.22204
_cell_length_b     7.22204
_cell_length_c     7.22204
_cell_angle_alpha  89.81658
_cell_angle_beta   89.81658
_cell_angle_gamma  89.81658
_cell_volume       376.68002
_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 0.78198 0.57760 0.43024 1.00000
  Mn2 Mn 0.57760 0.43024 0.78198 1.00000
  Mn3 Mn 0.43024 0.78198 0.57760 1.00000
  Mn4 Mn 0.21802 0.42240 0.56976 1.00000
  Mn5 Mn 0.42240 0.56976 0.21802 1.00000
  Mn6 Mn 0.56976 0.21802 0.42240 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75183 0.75183 0.75183 1.00000
  Te2 Te 0.24817 0.24817 0.24817 1.00000
  Te3 Te 0.25583 0.61885 0.87939 1.00000
  Te4 Te 0.61885 0.87939 0.25583 1.00000
  Te5 Te 0.87939 0.25583 0.61885 1.00000
  Te6 Te 0.74417 0.38115 0.12061 1.00000
  Te7 Te 0.38115 0.12061 0.74417 1.00000
  Te8 Te 0.12061 0.74417 0.38115 1.00000
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