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Th3(Zn2Si)2

Alexandria ALEX

Alex-ID: agm005600007 · Space group: C2/m (#12)

Basic Information

Formula
Th3(Zn2Si)2
Alex-ID
agm005600007
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.23
ų
Cell a
4.2110
Å
Cell b
5.9377
Å
Cell c
8.4401
Å
α angle
100.92
°
β angle
90.00
°
γ angle
110.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(Zn2Si)2
Th
3.00 · 33.3%
Zn
4.00 · 44.4%
Si
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.4937
eV/atom
Corrected total energy
-42.6693
eV
Raw total energy
-42.6693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0377
eV
DOS at Fermi level
6.4662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_300_spg12

Decomposition

ThZnSi ThZn2

Computed at

2023-06-28 07:21:27.273291

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: agm005600007).

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 agm005600007
data_agm005600007
_cell_length_a     4.21096
_cell_length_b     5.93769
_cell_length_c     8.44007
_cell_angle_alpha  100.91779
_cell_angle_beta   90.00000
_cell_angle_gamma  110.76867
_cell_volume       193.22649
_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 0.66867 0.33733 0.66306 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.33133 0.66267 0.33694 1.00000
  Zn1 Zn 0.72618 0.45236 0.06045 1.00000
  Zn2 Zn 0.27382 0.54764 0.93955 1.00000
  Zn3 Zn 0.94765 0.89531 0.61387 1.00000
  Zn4 Zn 0.05235 0.10469 0.38613 1.00000
  Si1 Si 0.60978 0.21956 0.27607 1.00000
  Si2 Si 0.39022 0.78044 0.72393 1.00000
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