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Th5(TlZn)3

Alexandria ALEX

Alex-ID: agm005684186 · Space group: Imm2 (#44)

Basic Information

Formula
Th5(TlZn)3
Alex-ID
agm005684186
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
295.59
ų
Cell a
4.2953
Å
Cell b
13.5963
Å
Cell c
8.6570
Å
α angle
108.34
°
β angle
75.68
°
γ angle
50.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(TlZn)3
Th
5.00 · 45.5%
Tl
3.00 · 27.3%
Zn
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-0.0590
eV/atom
Corrected total energy
-48.6945
eV
Raw total energy
-48.6945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_111_spg44

Decomposition

Th2TlZn2 ThTl Th

Computed at

2023-06-24 09:28:49.720321

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: agm005684186).

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 agm005684186
data_agm005684186
_cell_length_a     4.29529
_cell_length_b     13.59626
_cell_length_c     8.65700
_cell_angle_alpha  108.34468
_cell_angle_beta   75.67829
_cell_angle_gamma  50.79835
_cell_volume       295.59454
_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 0.34188 0.65857 0.31733 1.00000
  Th2 Th 0.29406 0.34127 0.68279 1.00000
  Th3 Th 0.73230 0.29309 0.00019 1.00000
  Th4 Th 0.65140 0.66067 0.68993 1.00000
  Th5 Th 0.72227 0.97073 0.30963 1.00000
  Tl1 Tl 0.02930 0.64434 0.99997 1.00000
  Tl2 Tl 0.03002 0.98880 0.62154 1.00000
  Tl3 Tl 0.89489 0.36702 0.37851 1.00000
  Zn1 Zn 0.99041 0.11288 0.20472 1.00000
  Zn2 Zn 0.70943 0.05450 0.99989 1.00000
  Zn3 Zn 0.60402 0.90814 0.79551 1.00000
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