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ThFeCuSi2

Alexandria ALEX

Alex-ID: agm040579060 · Space group: I-4m2 (#119)

Basic Information

Formula
ThFeCuSi2
Alex-ID
agm040579060
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
82.36
ų
Cell a
5.7473
Å
Cell b
5.7473
Å
Cell c
5.7473
Å
α angle
138.54
°
β angle
138.54
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThFeCuSi2
Th
1.00 · 20.0%
Fe
1.00 · 20.0%
Cu
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.5640
eV/atom
Corrected total energy
-33.7110
eV
Raw total energy
-33.7110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
2.7751
Total magnetisation
1.7689
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

Th(CuSi)2 Th(FeSi)2

Computed at

2025-04-16 17:59:17

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: agm040579060).

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 agm040579060
data_agm040579060
_cell_length_a     5.74733
_cell_length_b     5.74733
_cell_length_c     5.74733
_cell_angle_alpha  138.53994
_cell_angle_beta   138.53994
_cell_angle_gamma  60.07706
_cell_volume       82.36469
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.12583 0.12583 0.00000 1.00000
  Si2 Si 0.87417 0.87417 0.00000 1.00000
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