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Th4MnSn3

Alexandria ALEX

Alex-ID: agm013130103 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Th4MnSn3
Alex-ID
agm013130103
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.89
ų
Cell a
9.7478
Å
Cell b
9.7478
Å
Cell c
9.7478
Å
α angle
150.80
°
β angle
150.80
°
γ angle
41.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4MnSn3
Th
4.00 · 50.0%
Mn
1.00 · 12.5%
Sn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2280
eV/atom
Formation energy
-0.2685
eV/atom
Corrected total energy
-53.0156
eV
Raw total energy
-53.0156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.9140
Total magnetisation
3.1752
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Th3Sn2 Th5Sn4 Mn

Computed at

2024-05-30 03:48:41.910606

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: agm013130103).

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 agm013130103
data_agm013130103
_cell_length_a     9.74776
_cell_length_b     9.74776
_cell_length_c     9.74776
_cell_angle_alpha  150.80386
_cell_angle_beta   150.80386
_cell_angle_gamma  41.76268
_cell_volume       219.88655
_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
  Th1 Th 0.37951 0.87951 0.50000 1.00000
  Th2 Th 0.62049 0.12049 0.50000 1.00000
  Th3 Th 0.12049 0.62049 0.50000 1.00000
  Th4 Th 0.87951 0.37951 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.74901 0.74901 0.00000 1.00000
  Sn3 Sn 0.25099 0.25099 0.00000 1.00000
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