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Th4FeSn8

Alexandria ALEX

Alex-ID: agm005229308 · Space group: Pmm2 (#25)

Basic Information

Formula
Th4FeSn8
Alex-ID
agm005229308
Elements
3
Sites
13
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
349.13
ų
Cell a
4.4963
Å
Cell b
4.5157
Å
Cell c
17.1950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4FeSn8
Th
4.00 · 30.8%
Fe
1.00 · 7.7%
Sn
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.4647
eV/atom
Corrected total energy
-76.2167
eV
Raw total energy
-76.2167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
6.0890
Total magnetisation
0.7902
μB

Additional Information

Prototype ID

AB4C8_19_spg25

Decomposition

Fe ThSn2

Computed at

2023-05-06 13:37:01.894310

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: agm005229308).

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 agm005229308
data_agm005229308
_cell_length_a     4.49635
_cell_length_b     4.51567
_cell_length_c     17.19496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.12633
_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 0.00000 0.00000 0.39924 1.00000
  Th2 Th 0.00000 0.50000 0.89427 1.00000
  Th3 Th 0.50000 0.50000 0.10706 1.00000
  Th4 Th 0.50000 0.00000 0.60090 1.00000
  Fe1 Fe 0.00000 0.00000 0.19365 1.00000
  Sn1 Sn 0.00000 0.50000 0.26069 1.00000
  Sn2 Sn 0.00000 0.00000 0.74717 1.00000
  Sn3 Sn 0.50000 0.00000 0.26126 1.00000
  Sn4 Sn 0.50000 0.50000 0.74806 1.00000
  Sn5 Sn 0.00000 0.00000 0.04925 1.00000
  Sn6 Sn 0.00000 0.50000 0.56223 1.00000
  Sn7 Sn 0.50000 0.50000 0.43785 1.00000
  Sn8 Sn 0.50000 0.00000 0.93538 1.00000
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