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MnSn2BiTe5

Alexandria ALEX

Alex-ID: agm005155477 · Space group: Cmc2_1 (#36)

Basic Information

Formula
MnSn2BiTe5
Alex-ID
agm005155477
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
577.67
ų
Cell a
4.3620
Å
Cell b
9.8340
Å
Cell c
13.8108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSn2BiTe5
Mn
2.00 · 11.1%
Sn
4.00 · 22.2%
Bi
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.1631
eV/atom
Corrected total energy
-76.4654
eV
Raw total energy
-76.4654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
1.9685
Total magnetisation
8.0218
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Sn(BiTe2)2 SnTe MnTe2 Mn

Computed at

2023-01-16 09:58:38.604088

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: agm005155477).

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 agm005155477
data_agm005155477
_cell_length_a     4.36200
_cell_length_b     9.83396
_cell_length_c     13.81078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.81373
_cell_volume       577.66935
_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 0.52734 0.05468 0.94269 1.00000
  Mn2 Mn 0.47266 0.94532 0.44269 1.00000
  Sn1 Sn 0.87093 0.74187 0.83117 1.00000
  Sn2 Sn 0.11145 0.22291 0.68597 1.00000
  Sn3 Sn 0.12907 0.25813 0.33117 1.00000
  Sn4 Sn 0.88855 0.77709 0.18597 1.00000
  Bi1 Bi 0.78880 0.57761 0.51248 1.00000
  Bi2 Bi 0.21120 0.42239 0.01248 1.00000
  Te1 Te 0.39315 0.78629 0.01348 1.00000
  Te2 Te 0.65200 0.30400 0.85230 1.00000
  Te3 Te 0.47036 0.94072 0.76705 1.00000
  Te4 Te 0.26914 0.53828 0.66786 1.00000
  Te5 Te 0.94065 0.88131 0.55097 1.00000
  Te6 Te 0.60685 0.21371 0.51348 1.00000
  Te7 Te 0.34800 0.69600 0.35230 1.00000
  Te8 Te 0.52964 0.05928 0.26705 1.00000
  Te9 Te 0.73086 0.46172 0.16786 1.00000
  Te10 Te 0.05935 0.11869 0.05097 1.00000
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