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Th3(ZnAu)4

Alexandria ALEX

Alex-ID: agm003380883 · Space group: Immm (#71)

Basic Information

Formula
Th3(ZnAu)4
Alex-ID
agm003380883
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
236.17
ų
Cell a
3.5919
Å
Cell b
4.5951
Å
Cell c
14.5984
Å
α angle
81.05
°
β angle
82.93
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(ZnAu)4
Th
3.00 · 27.3%
Zn
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.5066
eV/atom
Corrected total energy
-46.0618
eV
Raw total energy
-46.0618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
8.6466
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_125_spg71

Decomposition

ThZn2Au Th3Zn7Au4 Th2ZnAu3

Computed at

2022-02-10 10:42:24.605331

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: agm003380883).

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 agm003380883
data_agm003380883
_cell_length_a     3.59193
_cell_length_b     4.59511
_cell_length_c     14.59844
_cell_angle_alpha  81.04641
_cell_angle_beta   82.93402
_cell_angle_gamma  89.94776
_cell_volume       236.16721
_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 0.14223 0.64225 0.71409 1.00000
  Th2 Th 0.85780 0.35777 0.28591 1.00000
  Th3 Th 0.00002 0.00001 1.00000 1.00000
  Zn1 Zn 0.59465 0.09457 0.81030 1.00000
  Zn2 Zn 0.25847 0.25935 0.48348 1.00000
  Zn3 Zn 0.74156 0.74068 0.51651 1.00000
  Zn4 Zn 0.40537 0.90545 0.18971 1.00000
  Au1 Au 0.55001 0.54994 0.90038 1.00000
  Au2 Au 0.45002 0.45009 0.09962 1.00000
  Au3 Au 0.31215 0.81286 0.37647 1.00000
  Au4 Au 0.68787 0.18716 0.62354 1.00000
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