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Th(AgSn)2

Alexandria ALEX

Alex-ID: agm002247451 · Space group: I4/mmm (#139)

Basic Information

Formula
Th(AgSn)2
Alex-ID
agm002247451
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
121.50
ų
Cell a
4.4354
Å
Cell b
4.4354
Å
Cell c
6.8998
Å
α angle
108.38
°
β angle
108.38
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(AgSn)2
Ag
2.00 · 40.0%
Sn
2.00 · 40.0%
Th
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.2256
eV/atom
Corrected total energy
-22.2586
eV
Raw total energy
-22.2586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
2.7179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

ThAgSn2 Ag

Computed at

2018-08-26 05:57:15

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: agm002247451).

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 agm002247451
data_agm002247451
_cell_length_a     4.43537
_cell_length_b     4.43537
_cell_length_c     6.89981
_cell_angle_alpha  108.37563
_cell_angle_beta   108.37562
_cell_angle_gamma  90.00895
_cell_volume       121.49805
_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
  Ag1 Ag 0.75062 0.24944 0.50000 1.00000
  Ag2 Ag 0.24944 0.75062 0.50000 1.00000
  Sn1 Sn 0.38526 0.38526 0.77316 1.00000
  Sn2 Sn 0.61481 0.61481 0.22684 1.00000
  Th1 Th 0.00003 0.00003 0.00000 1.00000
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