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ThReSi

Alexandria ALEX

Alex-ID: agm017679376 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThReSi
Alex-ID
agm017679376
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
119.83
ų
Cell a
5.9355
Å
Cell b
5.9355
Å
Cell c
6.0267
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThReSi
Th
2.00 · 33.3%
Re
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.4996
eV/atom
Corrected total energy
-53.5845
eV
Raw total energy
-53.5845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_452_spg63

Decomposition

Th(Re2Si)2 Th3Si2

Computed at

2025-04-15 22:03:59

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: agm017679376).

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 agm017679376
data_agm017679376
_cell_length_a     5.93553
_cell_length_b     5.93553
_cell_length_c     6.02669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.64193
_cell_volume       119.82745
_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 0.81998 0.18002 0.75000 1.00000
  Th2 Th 0.18002 0.81998 0.25000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.90142 0.09858 0.25000 1.00000
  Si2 Si 0.09858 0.90142 0.75000 1.00000
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