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Th8MnSn2

Alexandria ALEX

Alex-ID: agm003528982 · Space group: C2/m (#12)

Basic Information

Formula
Th8MnSn2
Alex-ID
agm003528982
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.74
ų
Cell a
5.5903
Å
Cell b
6.7437
Å
Cell c
9.7843
Å
α angle
112.63
°
β angle
106.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8MnSn2
Th
8.00 · 72.7%
Mn
1.00 · 9.1%
Sn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1475
eV/atom
Formation energy
-0.0938
eV/atom
Corrected total energy
-77.5860
eV
Raw total energy
-77.5860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5869
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

Th3Sn2 Th Mn

Computed at

2022-03-15 23:01:55.158041

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: agm003528982).

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 agm003528982
data_agm003528982
_cell_length_a     5.59035
_cell_length_b     6.74366
_cell_length_c     9.78429
_cell_angle_alpha  112.63253
_cell_angle_beta   106.59949
_cell_angle_gamma  90.00000
_cell_volume       323.73825
_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 0.41227 0.57947 0.82455 1.00000
  Th2 Th 0.63654 0.96655 0.27308 1.00000
  Th3 Th 0.77858 0.69199 0.55717 1.00000
  Th4 Th 0.99853 0.23224 0.99706 1.00000
  Th5 Th 0.22142 0.30801 0.44283 1.00000
  Th6 Th 0.36346 0.03345 0.72692 1.00000
  Th7 Th 0.58773 0.42053 0.17545 1.00000
  Th8 Th 0.00147 0.76776 0.00294 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.82940 0.27546 0.65880 1.00000
  Sn2 Sn 0.17060 0.72454 0.34120 1.00000
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