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Th8ZnCu4

Alexandria ALEX

Alex-ID: agm097301023 · Space group: Cm (#8)

Basic Information

Formula
Th8ZnCu4
Alex-ID
agm097301023
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
330.68
ų
Cell a
3.5756
Å
Cell b
9.3049
Å
Cell c
11.2102
Å
α angle
65.09
°
β angle
89.96
°
γ angle
78.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8ZnCu4
Th
8.00 · 61.5%
Zn
1.00 · 7.7%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1035
eV/atom
Formation energy
-0.0030
eV/atom
Corrected total energy
-77.3362
eV
Raw total energy
-77.3362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
14.8324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1169_spg1

Decomposition

ThZnCu Th ThCu2

Computed at

2025-06-21 08:42:26

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: agm097301023).

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 agm097301023
data_agm097301023
_cell_length_a     3.57563
_cell_length_b     9.30494
_cell_length_c     11.21020
_cell_angle_alpha  65.09064
_cell_angle_beta   89.95947
_cell_angle_gamma  78.96058
_cell_volume       330.67788
_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 0.02062 0.19022 0.17385 1.00000
  Th2 Th 0.34672 0.53774 0.19960 1.00000
  Th3 Th 0.20108 0.82750 0.59952 1.00000
  Th4 Th 0.57371 0.07746 0.73736 1.00000
  Th5 Th 0.71076 0.80932 0.28930 1.00000
  Th6 Th 0.95717 0.31548 0.46767 1.00000
  Th7 Th 0.90956 0.41154 0.75190 1.00000
  Th8 Th 0.76778 0.69813 0.91106 1.00000
  Zn1 Zn 0.15311 0.92444 0.01546 1.00000
  Cu1 Cu 0.54631 0.13939 0.97982 1.00000
  Cu2 Cu 0.40364 0.42386 0.96174 1.00000
  Cu3 Cu 0.33654 0.56104 0.50126 1.00000
  Cu4 Cu 0.57300 0.08390 0.41147 1.00000
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