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Th3ZnCu3

Alexandria ALEX

Alex-ID: agm045492287 · Space group: Imm2 (#44)

Basic Information

Formula
Th3ZnCu3
Alex-ID
agm045492287
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
153.44
ų
Cell a
10.1626
Å
Cell b
10.1626
Å
Cell c
10.1626
Å
α angle
159.53
°
β angle
155.27
°
γ angle
32.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3ZnCu3
Th
3.00 · 42.9%
Zn
1.00 · 14.3%
Cu
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.1359
eV/atom
Corrected total energy
-36.9763
eV
Raw total energy
-36.9763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

ThZnCu Th ThCu2

Computed at

2025-06-11 20:05:13

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: agm045492287).

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 agm045492287
data_agm045492287
_cell_length_a     10.16261
_cell_length_b     10.16261
_cell_length_c     10.16261
_cell_angle_alpha  159.53132
_cell_angle_beta   155.26733
_cell_angle_gamma  32.31378
_cell_volume       153.44075
_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 0.19333 0.19333 0.00000 1.00000
  Th2 Th 0.81065 0.81065 0.00000 1.00000
  Th3 Th 0.49553 0.99553 0.50000 1.00000
  Zn1 Zn 0.06494 0.56494 0.50000 1.00000
  Cu1 Cu 0.36393 0.36393 0.00000 1.00000
  Cu2 Cu 0.63566 0.63566 0.00000 1.00000
  Cu3 Cu 0.93445 0.43445 0.50000 1.00000
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