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Th(Al3Zn4)2

Alexandria ALEX

Alex-ID: agm072108993 · Space group: R-3 (#148)

Basic Information

Formula
Th(Al3Zn4)2
Alex-ID
agm072108993
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
263.53
ų
Cell a
6.6856
Å
Cell b
6.6856
Å
Cell c
6.6856
Å
α angle
72.24
°
β angle
72.24
°
γ angle
72.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(Al3Zn4)2
Th
1.00 · 6.7%
Al
6.00 · 40.0%
Zn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-0.0202
eV/atom
Corrected total energy
-40.4242
eV
Raw total energy
-40.4242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Th2Zn17 Al3Zn4 Th(AlZn)2

Computed at

2024-10-05 03:59:32.888831

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: agm072108993).

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 agm072108993
data_agm072108993
_cell_length_a     6.68559
_cell_length_b     6.68559
_cell_length_c     6.68559
_cell_angle_alpha  72.24264
_cell_angle_beta   72.24264
_cell_angle_gamma  72.24264
_cell_volume       263.52550
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.83202 0.66482 0.42295 1.00000
  Al2 Al 0.66482 0.42295 0.83202 1.00000
  Al3 Al 0.42295 0.83202 0.66482 1.00000
  Al4 Al 0.16798 0.33518 0.57705 1.00000
  Al5 Al 0.33518 0.57705 0.16798 1.00000
  Al6 Al 0.57705 0.16798 0.33518 1.00000
  Zn1 Zn 0.78885 0.78885 0.78885 1.00000
  Zn2 Zn 0.21115 0.21115 0.21115 1.00000
  Zn3 Zn 0.19214 0.52536 0.85953 1.00000
  Zn4 Zn 0.52536 0.85953 0.19214 1.00000
  Zn5 Zn 0.85953 0.19214 0.52536 1.00000
  Zn6 Zn 0.80786 0.47464 0.14047 1.00000
  Zn7 Zn 0.47464 0.14047 0.80786 1.00000
  Zn8 Zn 0.14047 0.80786 0.47464 1.00000
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