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Mn(Sn2As)4

Alexandria ALEX

Alex-ID: agm097565415 · Space group: P-3m1 (#164)

Basic Information

Formula
Mn(Sn2As)4
Alex-ID
agm097565415
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
327.43
ų
Cell a
5.2611
Å
Cell b
8.4765
Å
Cell c
8.4771
Å
α angle
60.01
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Sn2As)4
Mn
1.00 · 7.7%
Sn
8.00 · 61.5%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
0.0294
eV/atom
Corrected total energy
-59.4086
eV
Raw total energy
-59.4086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
7.0018
Total magnetisation
3.1231
μB

Additional Information

Prototype ID

AB4C8_543_spg12

Decomposition

Sn4As3 Sn MnAs

Computed at

2025-06-16 19:40:17

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: agm097565415).

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 agm097565415
data_agm097565415
_cell_length_a     5.26108
_cell_length_b     8.47651
_cell_length_c     8.47708
_cell_angle_alpha  60.01190
_cell_angle_beta   89.99395
_cell_angle_gamma  89.99937
_cell_volume       327.43201
_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 0.49871 0.99995 0.00003 1.00000
  Sn1 Sn 0.68883 0.17575 0.17552 1.00000
  Sn2 Sn 0.68870 0.64872 0.17560 1.00000
  Sn3 Sn 0.69732 0.66654 0.66675 1.00000
  Sn4 Sn 0.68895 0.17563 0.64884 1.00000
  Sn5 Sn 0.31163 0.82425 0.35162 1.00000
  Sn6 Sn 0.30287 0.33324 0.33345 1.00000
  Sn7 Sn 0.31139 0.35153 0.82422 1.00000
  Sn8 Sn 0.31160 0.82427 0.82405 1.00000
  As1 As 0.99920 0.99999 0.00002 1.00000
  As2 As 0.00041 0.50009 0.00001 1.00000
  As3 As 0.00029 0.50010 0.49991 1.00000
  As4 As 0.00010 0.99994 0.49999 1.00000
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