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Th3(SnIr)4

Alexandria ALEX

Alex-ID: agm002320102 · Space group: C2/m (#12)

Basic Information

Formula
Th3(SnIr)4
Alex-ID
agm002320102
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.62
ų
Cell a
4.1425
Å
Cell b
4.7608
Å
Cell c
13.2841
Å
α angle
95.09
°
β angle
99.13
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(SnIr)4
Ir
4.00 · 36.4%
Sn
4.00 · 36.4%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
-0.5943
eV/atom
Corrected total energy
-80.2598
eV
Raw total energy
-80.2598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
7.7669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

ThIr3 ThSnIr Sn2Ir

Computed at

2023-03-26 21:29:57.262633

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: agm002320102).

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 agm002320102
data_agm002320102
_cell_length_a     4.14253
_cell_length_b     4.76080
_cell_length_c     13.28408
_cell_angle_alpha  95.09296
_cell_angle_beta   99.13170
_cell_angle_gamma  89.89253
_cell_volume       257.62384
_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
  Ir1 Ir 0.41167 0.96467 0.81208 1.00000
  Ir2 Ir 0.25610 0.24380 0.51199 1.00000
  Ir3 Ir 0.74389 0.75616 0.48801 1.00000
  Ir4 Ir 0.58832 0.03529 0.18792 1.00000
  Sn1 Sn 0.44346 0.48341 0.89303 1.00000
  Sn2 Sn 0.55653 0.51654 0.10697 1.00000
  Sn3 Sn 0.30845 0.76243 0.61505 1.00000
  Sn4 Sn 0.69154 0.23753 0.38495 1.00000
  Th1 Th 0.84836 0.26944 0.69531 1.00000
  Th2 Th 0.15162 0.73052 0.30469 1.00000
  Th3 Th 0.99999 0.99998 1.00000 1.00000
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