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Mn2(SnSb)3

Alexandria ALEX

Alex-ID: agm010086337 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Mn2(SnSb)3
Alex-ID
agm010086337
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
787.63
ų
Cell a
5.3625
Å
Cell b
9.2014
Å
Cell c
15.9626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2(SnSb)3
Mn
8.00 · 25.0%
Sn
12.00 · 37.5%
Sb
12.00 · 37.5%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
0.0990
eV/atom
Corrected total energy
-167.6908
eV
Raw total energy
-167.6908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
21.4505
Total magnetisation
23.2179
μB

Additional Information

Prototype ID

A2B3C3_199_spg62

Decomposition

MnSn Sn4Sb3 MnSb

Computed at

2024-06-24 11:45:49.292592

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: agm010086337).

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 agm010086337
data_agm010086337
_cell_length_a     5.36251
_cell_length_b     9.20136
_cell_length_c     15.96262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       787.63417
_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 0.45978 0.11318 0.89566 1.00000
  Mn2 Mn 0.95978 0.38682 0.10434 1.00000
  Mn3 Mn 0.54022 0.88682 0.39566 1.00000
  Mn4 Mn 0.04022 0.61318 0.60434 1.00000
  Mn5 Mn 0.54022 0.88682 0.10434 1.00000
  Mn6 Mn 0.04022 0.61318 0.89566 1.00000
  Mn7 Mn 0.45978 0.11318 0.60434 1.00000
  Mn8 Mn 0.95978 0.38682 0.39566 1.00000
  Sn1 Sn 0.53946 0.58028 0.86215 1.00000
  Sn2 Sn 0.03946 0.91972 0.13785 1.00000
  Sn3 Sn 0.46054 0.41972 0.36215 1.00000
  Sn4 Sn 0.96054 0.08028 0.63785 1.00000
  Sn5 Sn 0.46054 0.41972 0.13785 1.00000
  Sn6 Sn 0.96054 0.08028 0.86215 1.00000
  Sn7 Sn 0.53946 0.58028 0.63785 1.00000
  Sn8 Sn 0.03946 0.91972 0.36215 1.00000
  Sn9 Sn 0.02699 0.43151 0.75000 1.00000
  Sn10 Sn 0.52699 0.06849 0.25000 1.00000
  Sn11 Sn 0.97301 0.56849 0.25000 1.00000
  Sn12 Sn 0.47301 0.93151 0.75000 1.00000
  Sb1 Sb 0.52273 0.26840 0.75000 1.00000
  Sb2 Sb 0.02273 0.23160 0.25000 1.00000
  Sb3 Sb 0.47727 0.73160 0.25000 1.00000
  Sb4 Sb 0.97727 0.76840 0.75000 1.00000
  Sb5 Sb 0.20602 0.35020 0.95833 1.00000
  Sb6 Sb 0.70602 0.14980 0.04167 1.00000
  Sb7 Sb 0.79398 0.64980 0.45833 1.00000
  Sb8 Sb 0.29398 0.85020 0.54167 1.00000
  Sb9 Sb 0.79398 0.64980 0.04167 1.00000
  Sb10 Sb 0.29398 0.85020 0.95833 1.00000
  Sb11 Sb 0.20602 0.35020 0.54167 1.00000
  Sb12 Sb 0.70602 0.14980 0.45833 1.00000
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