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Th2Zn3Au2

Alexandria ALEX

Alex-ID: agm003307367 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Th2Zn3Au2
Alex-ID
agm003307367
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
159.85
ų
Cell a
3.4090
Å
Cell b
4.6438
Å
Cell c
10.3609
Å
α angle
102.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Zn3Au2
Th
2.00 · 28.6%
Zn
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2440
eV/atom
Formation energy
-0.2573
eV/atom
Corrected total energy
-27.0355
eV
Raw total energy
-27.0355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
5.2629
Total magnetisation
0.3006
μB

Additional Information

Prototype ID

A2B2C3_6_spg65

Decomposition

ThZn2Au ThZnAu

Computed at

2022-02-04 01:25:12.484569

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: agm003307367).

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 agm003307367
data_agm003307367
_cell_length_a     3.40897
_cell_length_b     4.64377
_cell_length_c     10.36095
_cell_angle_alpha  102.94994
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.84720
_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 0.84547 0.69093 1.00000
  Th2 Th 0.00000 0.15453 0.30907 1.00000
  Zn1 Zn 0.50000 0.56420 0.12840 1.00000
  Zn2 Zn 0.50000 0.43580 0.87160 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.70746 0.41491 1.00000
  Au2 Au 0.50000 0.29254 0.58509 1.00000
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