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Th2Fe4Si3Ge

Alexandria ALEX

Alex-ID: agm033108437 · Space group: P4mm (#99)

Basic Information

Formula
Th2Fe4Si3Ge
Alex-ID
agm033108437
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
159.60
ų
Cell a
4.0591
Å
Cell b
4.0591
Å
Cell c
9.6868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Fe4Si3Ge
Th
2.00 · 20.0%
Fe
4.00 · 40.0%
Si
3.00 · 30.0%
Ge
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6510
eV/atom
Corrected total energy
-76.0923
eV
Raw total energy
-76.0923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
7.4826
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3D4_123_spg99

Decomposition

Th(FeSi)2 Th(FeGe)2

Computed at

2024-12-30 00:50:18

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: agm033108437).

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 agm033108437
data_agm033108437
_cell_length_a     4.05905
_cell_length_b     4.05905
_cell_length_c     9.68676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.59798
_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 0.99572 1.00000
  Th2 Th 0.50000 0.50000 0.50150 1.00000
  Fe1 Fe 0.00000 0.50000 0.25565 1.00000
  Fe2 Fe 0.50000 0.00000 0.74948 1.00000
  Fe3 Fe 0.50000 0.00000 0.25565 1.00000
  Fe4 Fe 0.00000 0.50000 0.74948 1.00000
  Si1 Si 0.00000 0.00000 0.63773 1.00000
  Si2 Si 0.00000 0.00000 0.36461 1.00000
  Si3 Si 0.50000 0.50000 0.85733 1.00000
  Ge1 Ge 0.50000 0.50000 0.13277 1.00000
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