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Th6ZnCu

Alexandria ALEX

Alex-ID: agm005822263 · Space group: I4/mmm (#139)

Basic Information

Formula
Th6ZnCu
Alex-ID
agm005822263
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.23
ų
Cell a
5.1223
Å
Cell b
5.1223
Å
Cell c
9.3522
Å
α angle
74.11
°
β angle
74.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6ZnCu
Th
6.00 · 75.0%
Zn
1.00 · 12.5%
Cu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.0161
eV/atom
Corrected total energy
-50.1011
eV
Raw total energy
-50.1011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

ThZnCu Th

Computed at

2023-07-24 19:01:43.068432

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: agm005822263).

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 agm005822263
data_agm005822263
_cell_length_a     5.12229
_cell_length_b     5.12231
_cell_length_c     9.35218
_cell_angle_alpha  74.10655
_cell_angle_beta   74.10550
_cell_angle_gamma  90.00030
_cell_volume       226.23158
_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 0.74967 0.74965 0.50070 1.00000
  Th2 Th 0.60489 0.10491 0.79016 1.00000
  Th3 Th 0.10493 0.60492 0.79016 1.00000
  Th4 Th 0.39511 0.89509 0.20984 1.00000
  Th5 Th 0.25033 0.25035 0.49930 1.00000
  Th6 Th 0.89507 0.39508 0.20984 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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