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ThAlZnAu6

Alexandria ALEX

Alex-ID: agm005073769 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ThAlZnAu6
Alex-ID
agm005073769
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
371.53
ų
Cell a
7.3891
Å
Cell b
8.5563
Å
Cell c
8.1539
Å
α angle
121.65
°
β angle
116.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAlZnAu6
Th
2.00 · 11.1%
Al
2.00 · 11.1%
Zn
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1970
eV/atom
Formation energy
-0.2653
eV/atom
Corrected total energy
-68.9964
eV
Raw total energy
-68.9964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
7.1650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_128_spg74

Decomposition

Th2(AlAu3)3 Th14Au51 AlAu2 ZnAu

Computed at

2022-08-06 07:26:10.402266

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: agm005073769).

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 agm005073769
data_agm005073769
_cell_length_a     7.38909
_cell_length_b     8.55626
_cell_length_c     8.15389
_cell_angle_alpha  121.64625
_cell_angle_beta   116.94288
_cell_angle_gamma  90.00000
_cell_volume       371.53301
_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 0.71491 0.46491 0.42983 1.00000
  Th2 Th 0.28509 0.53509 0.57017 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.59909 0.84909 0.19818 1.00000
  Au2 Au 0.99620 0.24620 0.99239 1.00000
  Au3 Au 0.92613 0.13719 0.25123 1.00000
  Au4 Au 0.32511 0.61404 0.25123 1.00000
  Au5 Au 0.32511 0.13719 0.25123 1.00000
  Au6 Au 0.92613 0.61404 0.25123 1.00000
  Au7 Au 0.40091 0.15091 0.80182 1.00000
  Au8 Au 0.00380 0.75380 0.00761 1.00000
  Au9 Au 0.07387 0.86281 0.74877 1.00000
  Au10 Au 0.67489 0.38596 0.74877 1.00000
  Au11 Au 0.67489 0.86281 0.74877 1.00000
  Au12 Au 0.07387 0.38596 0.74877 1.00000
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