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ThFeSi3

Alexandria ALEX

Alex-ID: agm017674492 · Space group: Cmcm (#63)

Basic Information

Formula
ThFeSi3
Alex-ID
agm017674492
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
166.54
ų
Cell a
5.5389
Å
Cell b
5.5389
Å
Cell c
5.9522
Å
α angle
90.01
°
β angle
90.01
°
γ angle
65.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThFeSi3
Th
2.00 · 20.0%
Fe
2.00 · 20.0%
Si
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.5953
eV/atom
Corrected total energy
-70.2617
eV
Raw total energy
-70.2617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
4.3877
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC3_248_spg63

Decomposition

ThFeSi3

Computed at

2024-11-12 10:15:47.393751

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: agm017674492).

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 agm017674492
data_agm017674492
_cell_length_a     5.53893
_cell_length_b     5.53893
_cell_length_c     5.95222
_cell_angle_alpha  90.00862
_cell_angle_beta   90.00862
_cell_angle_gamma  65.78445
_cell_volume       166.54430
_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 0.26943 0.26943 0.24990 1.00000
  Th2 Th 0.73057 0.73057 0.75010 1.00000
  Fe1 Fe 0.87312 0.87312 0.24994 1.00000
  Fe2 Fe 0.12688 0.12688 0.75006 1.00000
  Si1 Si 0.21049 0.78951 0.50000 1.00000
  Si2 Si 0.78947 0.21053 0.00000 1.00000
  Si3 Si 0.37134 0.37134 0.74992 1.00000
  Si4 Si 0.78951 0.21049 0.50000 1.00000
  Si5 Si 0.62866 0.62866 0.25008 1.00000
  Si6 Si 0.21053 0.78947 0.00000 1.00000
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